ZINC03326085,,, Properties Computed from Structure:Molecular Weight3

[Synonyms]
ZINC03326085


Properties Computed from Structure:Molecular Weight305.39856 [g/mol]Molecular FormulaC14H19N5OSXLogP1.3H-Bond Donor2H-Bond Acceptor5Rotatable Bond Count6Tautomer Count2Exact Mass305.131031MonoIsotopic Mass305.131031Topological Polar Surface Area99.8Heavy Atom Count21Formal Charge0Complexity350Isotope Atom Count0Defined Atom StereoCenter Count2Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: (2R)-2-[[4-amino-5-[(2R)-2-phenylpropyl]-1,2,
4-triazol-3-yl]sulfanyl]propanamide
Canonical SMILES: CC(CC1=NN=C(N1N)SC(C)C(=O)N)C2=CC=CC=C2
Isomeric SMILES: C[C@H](CC1=NN=C(N1N)S[C@H](C)C(=O)N)C2=CC=CC=C2
InChI: InChI=1/C14H19N5OS/c1-9(11-6-4-3-5-7-11)8-12-17-18-14(19(12)16)21-10(2)
13(15)20/h3-7,9-10H,8,16H2,1-2H3,(H2,15,20)/t9-,10-/m1/s1/f/h15H2


Compound Info:CID: 2441700  Create Date: 2005-07-15
Related Compounds:
Same, Connectivity: 5 Links

Similar Compounds: 54 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 30665408 - External ID: 1822697
   ZINC ( 1 )
SID: 2855321 - External ID: ZINC03326085

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2855321 - External ID: ZINC03326085

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2441700Molecular Weight305.39856 [g/mol]Molecular FormulaC14H19N5OSXLogP1.3H-Bond Donor2H-Bond Acceptor5  Links
Chemical Structure Search

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[Structure]

[ Properties Computed from Structure]

Molecular Weight	305.39856 [g/mol]
Molecular Formula	C14H19N5OS
XLogP	1.3
H-Bond Donor	2
H-Bond Acceptor	5
Rotatable Bond Count	6
Tautomer Count	2
Exact Mass	305.131031
MonoIsotopic Mass	305.131031
Topological Polar Surface Area	99.8
Heavy Atom Count	21
Formal Charge	0
Complexity	350
Isotope Atom Count	0
Defined Atom StereoCenter Count	2
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

[ Descriptors Computed from Structure]
IUPAC Name: (2R)-2-[[4-amino-5-[(2R)-2-phenylpropyl]-1,2,
4-triazol-3-yl]sulfanyl]propanamide
Canonical SMILES: CC(CC1=NN=C(N1N)SC(C)C(=O)N)C2=CC=CC=C2
Isomeric SMILES: C[C@H](CC1=NN=C(N1N)S[C@H](C)C(=O)N)C2=CC=CC=C2
InChI: InChI=1/C14H19N5OS/c1-9(11-6-4-3-5-7-11)8-12-17-18-14(19(12)16)21-10(2)
13(15)20/h3-7,9-10H,8,16H2,1-2H3,(H2,15,20)/t9-,10-/m1/s1/f/h15H2