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Chemical ID: 4860505
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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