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ASN 02325129,AG-690/40754120, N-(3-chloro-2-methylphenyl)-2-[[5-[[(4-m

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摘 要:ASN 02325129,AG-690/40754120, N-(3-chloro-2-methylphenyl)-2-[[5-[[(4-methoxyphenyl)amino]methyl]-4-(4-,methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide,Canonical SMILES: CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C(=CC=C3)Cl)C)CNC4=CC=C(C=C4)OC,InChI: I
[Synonyms]
ASN 02325129
AG-690/40754120

[Structure]
ASN 02325129,AG-690/40754120, N-(3-chloro-2-methylphenyl)-2-[[5-[[(4-m

[ Properties Computed from Structure]
Molecular Weight508.03494 [g/mol]
Molecular FormulaC26H26ClN5O2S
XLogP6.7
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count9
Tautomer Count2
Exact Mass507.149574
MonoIsotopic Mass507.149574
Topological Polar Surface Area81.1
Heavy Atom Count35
Formal Charge0
Complexity660
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: N-(3-chloro-2-methylphenyl)-2-[[5-[[(4-methoxyphenyl)amino]methyl]-4-(4-
methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Canonical SMILES: CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C(=CC=C3)Cl)C)CNC4=CC=C(C=C4)OC
InChI: InChI=1/C26H26ClN5O2S/c1-17-7-11-20(12-8-17)32-24(15-28-19-9-13-21(34-3)
14-10-19)30-31-26(32)35-16-25(33)29-23-6-4-5-22(27)18(23)2/h4-14,28H,
15-16H2,1-3H3,(H,29,33)/f/h29H

 
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