ChemDB: Chemical Search
Download
Chemical ID: 6123369
Chemical ID:
6123369
Name [?]:
N-phenyl-5-(p-tolylsulfonylamino)-1H-triazole-4-carboxamide
SMILES [?]:
Cc1ccc(cc1)S(=O)(=O)Nc2c(nn[nH]2)C(=O)Nc3ccccc3
InChi [?]:
InChI=1/C16H15N5O3S/c1-11-7-9-13(10-8-11)25(23,24)20-15-14(18-21-19-15)16(22)17-12-5-3-2-4-6-12/h2-10H,1H3,(H,17,22)(H2,18,19,20,21)
InChi Info:
AuxInfo=1/1/N:1,23,22,24,21,25,3,7,4,6,2,20,5,13,12,17,19,14,16,11,15,18,9,10,8/E:(3,4)(5,6)(7,8)(9,10)(23,24)/CRV:25.6/rA:25nCCCCCCCSOONCCNNNCONCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;d12;s13;d14;s12s15;s13;d17;s17;s19;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H15N5O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.859 |
Area: | 545.056 |
Solvation: | -2.76745 |
Coulombic: | -44.5678 |
Bond Count [?]
All: | 27 |
Single: | 16 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 357.388 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.13 |
LogP (Chemaxon): | 2.17 |
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 |
---|