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ASN 02241565 propan-2-yl,2-[[5-[[(3-chloro-4-methylphenyl)amino]methyl

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摘 要:ASN 02241565 propan-2-yl,2-[[5-[[(3-chloro-4-methylphenyl)amino]methyl]-4-(4-methylphenyl)-1,2,,4-triazol-3-yl]sulfanyl]acetate,Canonical SMILES: CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)OC(C)C)CNC3=CC(=C(C=C3)C)Cl,InChI: InChI=1/C22H25ClN4O2S/c1-14(2)29-21(28
[Synonyms]
ASN 02241565
[Structure]
ASN 02241565 propan-2-yl,2-[[5-[[(3-chloro-4-methylphenyl)amino]methyl

[ Properties Computed from Structure]
Molecular Weight444.9775 [g/mol]
Molecular FormulaC22H25ClN4O2S
XLogP6.6
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count9
Exact Mass444.138674
MonoIsotopic Mass444.138674
Topological Polar Surface Area69
Heavy Atom Count30
Formal Charge0
Complexity547
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: propan-2-yl
2-[[5-[[(3-chloro-4-methylphenyl)amino]methyl]-4-(4-methylphenyl)-1,2,
4-triazol-3-yl]sulfanyl]acetate
Canonical SMILES: CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)OC(C)C)CNC3=CC(=C(C=C3)C)Cl
InChI: InChI=1/C22H25ClN4O2S/c1-14(2)29-21(28)13-30-22-26-25-20(27(22)18-9-5-15
(3)6-10-18)12-24-17-8-7-16(4)19(23)11-17/h5-11,14,24H,12-13H2,1-4H3

 
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