Chemical ID: 7264734

Cc1ccc(c(c1)C)n2c(nnc2SC(C)C#N)c3cccnc3
Chemical ID:
7264734
Name [?]:
2-[[4-(2,4-dimethylphenyl)-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILES [?]:
Cc1ccc(c(c1)C)n2c(nnc2SC(C)C#N)c3cccnc3
InChi [?]:
InChI=1/C18H17N5S/c1-12-6-7-16(13(2)9-12)23-17(15-5-4-8-20-11-15)21-22-18(23)24-14(3)10-19/h4-9,11,14H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,8,16,21,20,3,4,22,7,17,24,2,6,15,19,5,10,13,18,23,11,12,9,14/rA:24cCCCCCCCCNCNNCSCCCNCCCCNC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s11;s9d12;s13;s14;s15;s15;t17;s10;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H17N5S
All Atoms:41
Heavy Atoms:24
Chiral Atoms:1
ZAP Information [?]
Total:11.1876
Area:537.695
Solvation:-2.25481
Coulombic:-21.0078
Bond Count [?]
All:26
Single:17
Double:8
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:335.427
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:4.56
LogP (Chemaxon):3.66

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Descriptor Annotations

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