Chemical ID: 3840766

Cn1c(nnc1SCC#N)Cc2ccccc2
Chemical ID:
3840766
Name [?]:
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
SMILES [?]:
Cn1c(nnc1SCC#N)Cc2ccccc2
InChi [?]:
InChI=1/C12H12N4S/c1-16-11(9-10-5-3-2-4-6-10)14-15-12(16)17-8-7-13/h2-6H,8-9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,15,14,16,13,17,9,8,11,12,3,6,10,4,5,2,7/E:(3,4)(5,6)/rA:17nCNCNNCSCCNCCCCCCC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;t9;s3;s11;s12;d13;s14;d15;d12s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H12N4S
All Atoms:17
Heavy Atoms:17
Chiral Atoms:0
ZAP Information [?]
Total:8.71327
Area:441.155
Solvation:-2.3156
Coulombic:-15.1178
Bond Count [?]
All:18
Single:12
Double:5
Rotors:4
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:244.317
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:3.1
LogP (Chemaxon):1.93

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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