Chemical ID: 4860505

COc1ccc(cc1)n2c(n[nH]c2=S)c3ccc(c(c3)OC)OC
Chemical ID:
4860505
Name [?]:
5-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-2H-1,2,4-triazole-3-thione
SMILES [?]:
COc1ccc(cc1)n2c(n[nH]c2=S)c3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C17H17N3O3S/c1-21-13-7-5-12(6-8-13)20-16(18-19-17(20)24)11-4-9-14(22-2)15(10-11)23-3/h4-10H,1-3H3,(H,19,24)
InChi Info:
AuxInfo=1/1/N:1,24,22,16,5,7,4,8,17,20,15,6,3,18,19,10,13,11,12,9,2,23,21,14/E:(5,6)(7,8)/rA:24nCOCCCCCCNCNNCSCCCCCCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s9s12;d13;s10;s15;d16;s17;d18;d15s19;s19;s21;s18;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H17N3O3S
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:7.19248
Area:528.87
Solvation:-6.02926
Coulombic:-39.8987
Bond Count [?]
All:26
Single:18
Double:8
Rotors:5
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:343.401
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:4.22
LogP (Chemaxon):3.52

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