1-(2-aminoethyl)-N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]triazole-4-carboxamide

C13H19N7O — CID 70733623

IUPAC1-(2-aminoethyl)-N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]triazole-4-carboxamide
SMILESCn1ccnc1C(NC(=O)c1cn(CCN)nn1)C1CC1
InChIInChI=1S/C13H19N7O/c1-19-7-5-15-12(19)11(9-2-3-9)16-13(21)10-8-20(6-4-14)18-17-10/h5,7-9,11H,2-4,6,14H2,1H3,(H,16,21)
InChIKeyKKHITMZSPGBXAB-UHFFFAOYSA-N
MW289.34 g/mol
LogP-0.15
Rot. Bonds6

About 1-(2-aminoethyl)-N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]triazole-4-carboxamide

1-(2-aminoethyl)-N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]triazole-4-carboxamide (PubChem CID 70733623) has the molecular formula C13H19N7O and a molecular weight of 289.34 g/mol. Its IUPAC name is 1-(2-aminoethyl)-N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-aminoethyl)-N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]triazole-4-carboxamide
PubChem CID70733623
Molecular FormulaC13H19N7O
Molecular Weight289.34 g/mol
Exact Mass289.17
IUPAC Name1-(2-aminoethyl)-N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]triazole-4-carboxamide
SMILESCn1ccnc1C(NC(=O)c1cn(CCN)nn1)C1CC1
InChIInChI=1S/C13H19N7O/c1-19-7-5-15-12(19)11(9-2-3-9)16-13(21)10-8-20(6-4-14)18-17-10/h5,7-9,11H,2-4,6,14H2,1H3,(H,16,21)
InChIKeyKKHITMZSPGBXAB-UHFFFAOYSA-N
XLogP-0.15
TPSA103.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-(2-aminoethyl)-N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]triazole-4-carboxamide (CID 70733623) is 1-(2-aminoethyl)-N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(2-aminoethyl)-N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-(2-aminoethyl)-N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]triazole-4-carboxamide is Cn1ccnc1C(NC(=O)c1cn(CCN)nn1)C1CC1.
What is the InChIKey of 1-(2-aminoethyl)-N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]triazole-4-carboxamide?
The InChIKey is KKHITMZSPGBXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7O/c1-19-7-5-15-12(19)11(9-2-3-9)16-13(21)10-8-20(6-4-14)18-17-10/h5,7-9,11H,2-4,6,14H2,1H3,(H,16,21).
What are the key properties of 1-(2-aminoethyl)-N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]triazole-4-carboxamide?
1-(2-aminoethyl)-N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]triazole-4-carboxamide has a molecular weight of 289.34 g/mol, XLogP of -0.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 70733623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).