3-amino-4-(3-cyano-1,2,4-triazol-1-yl)-N-ethylbenzamide

C12H12N6O — CID 82999641

IUPAC3-amino-4-(3-cyano-1,2,4-triazol-1-yl)-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(-n2cnc(C#N)n2)c(N)c1
InChIInChI=1S/C12H12N6O/c1-2-15-12(19)8-3-4-10(9(14)5-8)18-7-16-11(6-13)17-18/h3-5,7H,2,14H2,1H3,(H,15,19)
InChIKeyLIISIAIMKGAVGQ-UHFFFAOYSA-N
MW256.27 g/mol
LogP0.47
Rot. Bonds3

About 3-amino-4-(3-cyano-1,2,4-triazol-1-yl)-N-ethylbenzamide

3-amino-4-(3-cyano-1,2,4-triazol-1-yl)-N-ethylbenzamide (PubChem CID 82999641) has the molecular formula C12H12N6O and a molecular weight of 256.27 g/mol. Its IUPAC name is 3-amino-4-(3-cyano-1,2,4-triazol-1-yl)-N-ethylbenzamide.

Molecular Properties

Compound Name3-amino-4-(3-cyano-1,2,4-triazol-1-yl)-N-ethylbenzamide
PubChem CID82999641
Molecular FormulaC12H12N6O
Molecular Weight256.27 g/mol
Exact Mass256.11
IUPAC Name3-amino-4-(3-cyano-1,2,4-triazol-1-yl)-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(-n2cnc(C#N)n2)c(N)c1
InChIInChI=1S/C12H12N6O/c1-2-15-12(19)8-3-4-10(9(14)5-8)18-7-16-11(6-13)17-18/h3-5,7H,2,14H2,1H3,(H,15,19)
InChIKeyLIISIAIMKGAVGQ-UHFFFAOYSA-N
XLogP0.47
TPSA109.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-(3-cyano-1,2,4-triazol-1-yl)-N-methylbenzamide
CID 82999507
methyl 1-[2-amino-4-(ethylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxylate
CID 82990708
3-amino-N-ethyl-4-(2-ethylimidazol-1-yl)benzamide
CID 82999412
3-amino-N-ethyl-4-(3,4,5-trimethylpyrazol-1-yl)benzamide
CID 82999488
4-(3-cyano-1,2,4-triazol-1-yl)-N-methyl-3-nitrobenzamide
CID 47370554
3-amino-N-ethyl-4-(4-ethylpiperazin-1-yl)benzamide
CID 83000329
3-chloro-4-(3-cyano-1,2,4-triazol-1-yl)benzoic acid
CID 63089138
4-amino-N-ethyl-3-(3-methylpyrazol-1-yl)benzamide
CID 63358993
3-amino-N-ethyl-4-(2-ethylpyrrolidin-1-yl)benzamide
CID 83000265
1-(2-amino-5-cyanophenyl)-1,2,4-triazole-3-carbonitrile
CID 104712353
1-(2-amino-4-fluoro-5-methylphenyl)-1,2,4-triazole-3-carbonitrile
CID 103590875
3-amino-N-ethyl-4-(3-hydroxy-4-methylpiperidin-1-yl)benzamide
CID 102955519

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3-cyano-1,2,4-triazol-1-yl)-N-ethylbenzamide?
The IUPAC name of 3-amino-4-(3-cyano-1,2,4-triazol-1-yl)-N-ethylbenzamide (CID 82999641) is 3-amino-4-(3-cyano-1,2,4-triazol-1-yl)-N-ethylbenzamide.
What is the SMILES notation for 3-amino-4-(3-cyano-1,2,4-triazol-1-yl)-N-ethylbenzamide?
The canonical SMILES for 3-amino-4-(3-cyano-1,2,4-triazol-1-yl)-N-ethylbenzamide is CCNC(=O)c1ccc(-n2cnc(C#N)n2)c(N)c1.
What is the InChIKey of 3-amino-4-(3-cyano-1,2,4-triazol-1-yl)-N-ethylbenzamide?
The InChIKey is LIISIAIMKGAVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O/c1-2-15-12(19)8-3-4-10(9(14)5-8)18-7-16-11(6-13)17-18/h3-5,7H,2,14H2,1H3,(H,15,19).
What are the key properties of 3-amino-4-(3-cyano-1,2,4-triazol-1-yl)-N-ethylbenzamide?
3-amino-4-(3-cyano-1,2,4-triazol-1-yl)-N-ethylbenzamide has a molecular weight of 256.27 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3-cyano-1,2,4-triazol-1-yl)-N-ethylbenzamide is sourced from PubChem (CID 82999641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).