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Chemical ID: 6123360
Chemical ID:
6123360
Name [?]:
5-(benzenesulfonamido)-N-(2,4-dimethylphenyl)-1H-triazole-4-carboxamide
SMILES [?]:
Cc1ccc(c(c1)C)NC(=O)c2c([nH]nn2)NS(=O)(=O)c3ccccc3
InChi [?]:
InChI=1/C17H17N5O3S/c1-11-8-9-14(12(2)10-11)18-17(23)15-16(20-22-19-15)21-26(24,25)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,18,23)(H2,19,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,8,24,23,25,22,26,3,4,7,2,6,21,5,12,13,10,9,16,14,17,15,11,19,20,18/E:(4,5)(6,7)(24,25)/CRV:26.6/rA:26nCCCCCCCCNCOCCNNNNSOOCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;d12;s13;s14;s12d15;s13;s17;d18;d18;s18;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17N5O3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3727 |
Area: | 564.55 |
Solvation: | -2.74102 |
Coulombic: | -44.5134 |
Bond Count [?]
All: | 28 |
Single: | 17 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 371.415 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.36 |
LogP (Chemaxon): | 1.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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