3-amino-N-[1-(4-aminophenyl)cyclopropyl]-1,2,4-triazole-1-carboxamide

C12H14N6O — CID 110490897

IUPAC3-amino-N-[1-(4-aminophenyl)cyclopropyl]-1,2,4-triazole-1-carboxamide
SMILESNc1ccc(C2(NC(=O)n3cnc(N)n3)CC2)cc1
InChIInChI=1S/C12H14N6O/c13-9-3-1-8(2-4-9)12(5-6-12)16-11(19)18-7-15-10(14)17-18/h1-4,7H,5-6,13H2,(H2,14,17)(H,16,19)
InChIKeyDRNYNHYPAMSVAE-UHFFFAOYSA-N
MW258.29 g/mol
LogP0.69
Rot. Bonds2

About 3-amino-N-[1-(4-aminophenyl)cyclopropyl]-1,2,4-triazole-1-carboxamide

3-amino-N-[1-(4-aminophenyl)cyclopropyl]-1,2,4-triazole-1-carboxamide (PubChem CID 110490897) has the molecular formula C12H14N6O and a molecular weight of 258.29 g/mol. Its IUPAC name is 3-amino-N-[1-(4-aminophenyl)cyclopropyl]-1,2,4-triazole-1-carboxamide.

Molecular Properties

Compound Name3-amino-N-[1-(4-aminophenyl)cyclopropyl]-1,2,4-triazole-1-carboxamide
PubChem CID110490897
Molecular FormulaC12H14N6O
Molecular Weight258.29 g/mol
Exact Mass258.12
IUPAC Name3-amino-N-[1-(4-aminophenyl)cyclopropyl]-1,2,4-triazole-1-carboxamide
SMILESNc1ccc(C2(NC(=O)n3cnc(N)n3)CC2)cc1
InChIInChI=1S/C12H14N6O/c13-9-3-1-8(2-4-9)12(5-6-12)16-11(19)18-7-15-10(14)17-18/h1-4,7H,5-6,13H2,(H2,14,17)(H,16,19)
InChIKeyDRNYNHYPAMSVAE-UHFFFAOYSA-N
XLogP0.69
TPSA111.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Aminobenzyl)-1,2,4-triazole
CID 821219
3-amino-N-[4-[[4-[(3-amino-1,2,4-triazole-1-carbonyl)amino]phenyl]methyl]phenyl]-1,2,4-triazole-1-carboxamide
CID 132961453
3-amino-N-[4-[4-[(3-amino-1,2,4-triazole-1-carbonyl)amino]phenyl]phenyl]-1,2,4-triazole-1-carboxamide
CID 137658732
[(4-methylphenyl)amino]-N-(1,2,4-triazol-4-yl)carboxamide
CID 4243595
1-(2,4-dimethylphenyl)-3-(4H-1,2,4-triazol-4-yl)urea
CID 24818641
1-(4-Ethylphenyl)-3-(1,2,4-triazol-4-yl)urea
CID 24819057
1-(2-ethylphenyl)-3-(4H-1,2,4-triazol-4-yl)urea
CID 24820071
4-(1H-1,2,4-Triazol-1-ylmethyl)benzenamine hydrochloride
CID 11701279
1-Ethyl-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 47112316
1,2,4-triazolyl-N-[3-(trifluoromethyl)phenyl]carboxamide
CID 20788039
1-(1H-1,2,4-triazol-5-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 55153362
1-[3-Fluoro-4-(1,2,4-triazol-1-yl)phenyl]cyclopropan-1-amine
CID 84786009

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[1-(4-aminophenyl)cyclopropyl]-1,2,4-triazole-1-carboxamide?
The IUPAC name of 3-amino-N-[1-(4-aminophenyl)cyclopropyl]-1,2,4-triazole-1-carboxamide (CID 110490897) is 3-amino-N-[1-(4-aminophenyl)cyclopropyl]-1,2,4-triazole-1-carboxamide.
What is the SMILES notation for 3-amino-N-[1-(4-aminophenyl)cyclopropyl]-1,2,4-triazole-1-carboxamide?
The canonical SMILES for 3-amino-N-[1-(4-aminophenyl)cyclopropyl]-1,2,4-triazole-1-carboxamide is Nc1ccc(C2(NC(=O)n3cnc(N)n3)CC2)cc1.
What is the InChIKey of 3-amino-N-[1-(4-aminophenyl)cyclopropyl]-1,2,4-triazole-1-carboxamide?
The InChIKey is DRNYNHYPAMSVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O/c13-9-3-1-8(2-4-9)12(5-6-12)16-11(19)18-7-15-10(14)17-18/h1-4,7H,5-6,13H2,(H2,14,17)(H,16,19).
What are the key properties of 3-amino-N-[1-(4-aminophenyl)cyclopropyl]-1,2,4-triazole-1-carboxamide?
3-amino-N-[1-(4-aminophenyl)cyclopropyl]-1,2,4-triazole-1-carboxamide has a molecular weight of 258.29 g/mol, XLogP of 0.69, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[1-(4-aminophenyl)cyclopropyl]-1,2,4-triazole-1-carboxamide is sourced from PubChem (CID 110490897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).