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Chemical ID: 5753346
Chemical ID:
5753346
Name [?]:
5-methyl-2,4-diphenyl-1,2,4-triazole-3-thione
SMILES [?]:
Cc1nn(c(=S)n1c2ccccc2)c3ccccc3
InChi [?]:
InChI=1/C15H13N3S/c1-12-16-18(14-10-6-3-7-11-14)15(19)17(12)13-8-4-2-5-9-13/h2-11H,1H3
InChi Info:
AuxInfo=1/0/N:1,11,17,10,12,16,18,9,13,15,19,2,8,14,5,3,7,4,6/E:(4,5)(6,7)(8,9)(10,11)/rA:19nCCNNCSNCCCCCCCCCCCC/rB:s1;d2;s3;s4;d5;s2s5;s7;s8;d9;s10;d11;d8s12;s4;s14;d15;s16;d17;d14s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13N3S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.74874 |
Area: | 445.816 |
Solvation: | -1.39666 |
Coulombic: | -15.763 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 267.35 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 4.4 |
LogP (Chemaxon): | 3.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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