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ASN 04210832 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,,4-triazol-3

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摘 要:ASN 04210832 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,,4-triazol-3-yl]sulfanyl]-N-(2,5-diethoxyphenyl)acetamide,Canonical SMILES: CCOC1=CC(=C(C=C1)OCC)NC(=O)CSC2=NN=C(N2C)CN3C4=CC=CC=C4N=N3,InChI: InChI=1/C22H25N7O3S/c1-4-31-15-10-11-19(32-5-2)17
[Synonyms]
ASN 04210832
[Structure]
ASN 04210832 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,,4-triazol-3

[ Properties Computed from Structure]
Molecular Weight467.544 [g/mol]
Molecular FormulaC22H25N7O3S
XLogP3.9
H-Bond Donor1
H-Bond Acceptor9
Rotatable Bond Count10
Tautomer Count2
Exact Mass467.173958
MonoIsotopic Mass467.173958
Topological Polar Surface Area109
Heavy Atom Count33
Formal Charge0
Complexity633
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-(2,5-diethoxyphenyl)acetamide
Canonical SMILES: CCOC1=CC(=C(C=C1)OCC)NC(=O)CSC2=NN=C(N2C)CN3C4=CC=CC=C4N=N3
InChI: InChI=1/C22H25N7O3S/c1-4-31-15-10-11-19(32-5-2)17(12-15)23-21(30)14-33-
22-26-25-20(28(22)3)13-29-18-9-7-6-8-16(18)24-27-29/h6-12H,4-5,13-14H2,
1-3H3,(H,23,30)/f/h23H

 
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