Chemical ID: 3957137

Cc1nnc(n1Cc2ccccc2)SC
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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