ChemDB: Chemical Search
Download
Chemical ID: 7219552
Chemical ID:
7219552
Name [?]:
1-ethyl-N-[1-(m-tolylmethyl)-1,2,4-triazol-3-yl]-pyrazole-4-sulfonamide
SMILES [?]:
CCn1cc(cn1)S(=O)(=O)Nc2ncn(n2)Cc3cccc(c3)C
InChi [?]:
InChI=1/C15H18N6O2S/c1-3-20-10-14(8-17-20)24(22,23)19-15-16-11-21(18-15)9-13-6-4-5-12(2)7-13/h4-8,10-11H,3,9H2,1-2H3,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,24,2,20,21,19,23,6,17,4,14,22,18,5,12,13,7,16,11,3,15,9,10,8/E:(22,23)/CRV:24.6/rA:24nCCNCCCNSOONCNCNNCCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s5;d8;d8;s8;s11;s12;d13;s14;d12s15;s15;s17;s18;d19;s20;d21;d18s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H18N6O2S |
All Atoms: | 42 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1646 |
Area: | 551.489 |
Solvation: | -3.62259 |
Coulombic: | -28.1102 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 346.409 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.98 |
LogP (Chemaxon): | 1.61 |
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 |
---|