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Chemical ID: 3840766
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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