1-(2-aminoethyl)-N-[3-(2-methylimidazol-1-yl)propyl]triazole-4-carboxamide

C12H19N7O — CID 70739044

IUPAC1-(2-aminoethyl)-N-[3-(2-methylimidazol-1-yl)propyl]triazole-4-carboxamide
SMILESCc1nccn1CCCNC(=O)c1cn(CCN)nn1
InChIInChI=1S/C12H19N7O/c1-10-14-5-8-18(10)6-2-4-15-12(20)11-9-19(7-3-13)17-16-11/h5,8-9H,2-4,6-7,13H2,1H3,(H,15,20)
InChIKeyAGLKFHIWAFEJGK-UHFFFAOYSA-N
MW277.33 g/mol
LogP-0.44
Rot. Bonds7

About 1-(2-aminoethyl)-N-[3-(2-methylimidazol-1-yl)propyl]triazole-4-carboxamide

1-(2-aminoethyl)-N-[3-(2-methylimidazol-1-yl)propyl]triazole-4-carboxamide (PubChem CID 70739044) has the molecular formula C12H19N7O and a molecular weight of 277.33 g/mol. Its IUPAC name is 1-(2-aminoethyl)-N-[3-(2-methylimidazol-1-yl)propyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-aminoethyl)-N-[3-(2-methylimidazol-1-yl)propyl]triazole-4-carboxamide
PubChem CID70739044
Molecular FormulaC12H19N7O
Molecular Weight277.33 g/mol
Exact Mass277.17
IUPAC Name1-(2-aminoethyl)-N-[3-(2-methylimidazol-1-yl)propyl]triazole-4-carboxamide
SMILESCc1nccn1CCCNC(=O)c1cn(CCN)nn1
InChIInChI=1S/C12H19N7O/c1-10-14-5-8-18(10)6-2-4-15-12(20)11-9-19(7-3-13)17-16-11/h5,8-9H,2-4,6-7,13H2,1H3,(H,15,20)
InChIKeyAGLKFHIWAFEJGK-UHFFFAOYSA-N
XLogP-0.44
TPSA103.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(2-aminoethyl)-N-[3-(2-methylimidazol-1-yl)propyl]triazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-N-[3-(2-methylimidazol-1-yl)propyl]triazole-4-carboxamide?
The IUPAC name of 1-(2-aminoethyl)-N-[3-(2-methylimidazol-1-yl)propyl]triazole-4-carboxamide (CID 70739044) is 1-(2-aminoethyl)-N-[3-(2-methylimidazol-1-yl)propyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(2-aminoethyl)-N-[3-(2-methylimidazol-1-yl)propyl]triazole-4-carboxamide?
The canonical SMILES for 1-(2-aminoethyl)-N-[3-(2-methylimidazol-1-yl)propyl]triazole-4-carboxamide is Cc1nccn1CCCNC(=O)c1cn(CCN)nn1.
What is the InChIKey of 1-(2-aminoethyl)-N-[3-(2-methylimidazol-1-yl)propyl]triazole-4-carboxamide?
The InChIKey is AGLKFHIWAFEJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N7O/c1-10-14-5-8-18(10)6-2-4-15-12(20)11-9-19(7-3-13)17-16-11/h5,8-9H,2-4,6-7,13H2,1H3,(H,15,20).
What are the key properties of 1-(2-aminoethyl)-N-[3-(2-methylimidazol-1-yl)propyl]triazole-4-carboxamide?
1-(2-aminoethyl)-N-[3-(2-methylimidazol-1-yl)propyl]triazole-4-carboxamide has a molecular weight of 277.33 g/mol, XLogP of -0.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-N-[3-(2-methylimidazol-1-yl)propyl]triazole-4-carboxamide is sourced from PubChem (CID 70739044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).