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Oprea1_334166,Oprea1_479285,ASN 04210830, 2-[[5-(benzotriazol-1-ylmeth

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摘 要:Oprea1_334166,Oprea1_479285,ASN 04210830, 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide,Canonical SMILES: CN1C(=NN=C1SCC(=O)NC2=C(C=C(C=C2)OC)OC)CN3C4=CC=CC=C4N=N3,InChI: InChI=1/C20H21N7O3S/c
[Synonyms]
Oprea1_334166
Oprea1_479285
ASN 04210830

[Structure]
Oprea1_334166,Oprea1_479285,ASN 04210830, 2-[[5-(benzotriazol-1-ylmeth

[ Properties Computed from Structure]
Molecular Weight439.49084 [g/mol]
Molecular FormulaC20H21N7O3S
XLogP3
H-Bond Donor1
H-Bond Acceptor9
Rotatable Bond Count8
Tautomer Count2
Exact Mass439.142658
MonoIsotopic Mass439.142658
Topological Polar Surface Area109
Heavy Atom Count31
Formal Charge0
Complexity603
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: 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,
4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
Canonical SMILES: CN1C(=NN=C1SCC(=O)NC2=C(C=C(C=C2)OC)OC)CN3C4=CC=CC=C4N=N3
InChI: InChI=1/C20H21N7O3S/c1-26-18(11-27-16-7-5-4-6-14(16)22-25-27)23-24-20
(26)31-12-19(28)21-15-9-8-13(29-2)10-17(15)30-3/h4-10H,11-12H2,1-3H3,(H,
21,28)/f/h21H

 
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