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Oprea1_799932,Oprea1_841521,BAS 03710322,A1755/0074495, 1-[[4-methyl-3

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摘 要:Oprea1_799932,Oprea1_841521,BAS 03710322,A1755/0074495, 1-[[4-methyl-3-(phenoxymethyl)-5-sulfanylidene-1,2,,4-triazol-1-yl]methyl]piperidine-4-carboxamide,Canonical SMILES: CN1C(=NN(C1=S)CN2CCC(CC2)C(=O)N)COC3=CC=CC=C3,InChI: InChI=1/C17H23N5O2S/c1-2
[Synonyms]
Oprea1_799932
Oprea1_841521
BAS 03710322
A1755/0074495

[Structure]
Oprea1_799932,Oprea1_841521,BAS 03710322,A1755/0074495, 1-[[4-methyl-3

[ Properties Computed from Structure]
Molecular Weight361.46182 [g/mol]
Molecular FormulaC17H23N5O2S
XLogP0.9
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count6
Tautomer Count2
Exact Mass361.157246
MonoIsotopic Mass361.157246
Topological Polar Surface Area74.4
Heavy Atom Count25
Formal Charge0
Complexity527
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: 1-[[4-methyl-3-(phenoxymethyl)-5-sulfanylidene-1,2,
4-triazol-1-yl]methyl]piperidine-4-carboxamide
Canonical SMILES: CN1C(=NN(C1=S)CN2CCC(CC2)C(=O)N)COC3=CC=CC=C3
InChI: InChI=1/C17H23N5O2S/c1-20-15(11-24-14-5-3-2-4-6-14)19-22(17(20)25)12-21-
9-7-13(8-10-21)16(18)23/h2-6,13H,7-12H2,1H3,(H2,18,23)/f/h18H2

 
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