ChemDB: Chemical Search
Download
Chemical ID: 7264734
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 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|