Chemical ID: 4790871

C=CCn1c(nnc1SCC(=O)N)c2ccccc2
Chemical ID:
4790871
Name [?]:
2-[(4-allyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILES [?]:
C=CCn1c(nnc1SCC(=O)N)c2ccccc2
InChi [?]:
InChI=1/C13H14N4OS/c1-2-8-17-12(10-6-4-3-5-7-10)15-16-13(17)19-9-11(14)18/h2-7H,1,8-9H2,(H2,14,18)
InChi Info:
AuxInfo=1/1/N:1,2,17,16,18,15,19,3,10,14,11,5,8,13,6,7,4,12,9/E:(4,5)(6,7)/rA:19nCCCNCNNCSCCONCCCCCC/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s5;s14;d15;s16;d17;d14s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H14N4OS
All Atoms:19
Heavy Atoms:19
Chiral Atoms:0
ZAP Information [?]
Total:8.96535
Area:463.375
Solvation:-2.61902
Coulombic:-39.9307
Bond Count [?]
All:20
Single:13
Double:7
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:274.343
H-Bond Donors:2
H-Bond Acceptors:2
XLogP:3.06
LogP (Chemaxon):1.63

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue