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Chemical ID: 3957137
Chemical ID:
3957137
Name [?]:
4-benzyl-3-methyl-5-methylsulfanyl-1,2,4-triazole
SMILES [?]:
Cc1nnc(n1Cc2ccccc2)SC
InChi [?]:
InChI=1/C11H13N3S/c1-9-12-13-11(15-2)14(9)8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,15,11,10,12,9,13,7,2,8,5,3,4,6,14/E:(4,5)(6,7)/rA:15nCCNNCNCCCCCCCSC/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;d9;s10;d11;d8s12;s5;s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H13N3S |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.14655 |
Area: | 388.471 |
Solvation: | -1.56523 |
Coulombic: | -13.1158 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 219.307 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 4.05 |
LogP (Chemaxon): | 2.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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