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Chemical ID: 5842154
Chemical ID:
5842154
Name [?]:
N-(2,5-dimethylphenyl)-1H-1,2,4-triazole-3-carboxamide
SMILES [?]:
Cc1ccc(c(c1)NC(=O)c2nc[nH]n2)C
InChi [?]:
InChI=1/C11H12N4O/c1-7-3-4-8(2)9(5-7)14-11(16)10-12-6-13-15-10/h3-6H,1-2H3,(H,14,16)(H,12,13,15)
InChi Info:
AuxInfo=1/1/N:1,16,3,4,7,13,2,5,6,11,9,12,14,8,15,10/rA:16nCCCCCCCNCOCNCNNC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;d12;s13;d11s14;s5;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H12N4O |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.65148 |
Area: | 394.481 |
Solvation: | -2.21055 |
Coulombic: | -38.8956 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 216.239 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 1.89 |
LogP (Chemaxon): | 2.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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