2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-propan-2-ylacetamide;hydrochloride

C13H22ClN7O — CID 52946859

IUPAC2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-propan-2-ylacetamide;hydrochloride
SMILESCC(C)NC(=O)Cn1cc(CCCc2cnc(N)[nH]2)nn1.Cl
InChIInChI=1S/C13H21N7O.ClH/c1-9(2)16-12(21)8-20-7-11(18-19-20)5-3-4-10-6-15-13(14)17-10;/h6-7,9H,3-5,8H2,1-2H3,(H,16,21)(H3,14,15,17);1H
InChIKeyOEOHBXKOYIEABU-UHFFFAOYSA-N
MW327.82 g/mol
LogP0.71
Rot. Bonds7

About 2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-propan-2-ylacetamide;hydrochloride

2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-propan-2-ylacetamide;hydrochloride (PubChem CID 52946859) has the molecular formula C13H22ClN7O and a molecular weight of 327.82 g/mol. Its IUPAC name is 2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-propan-2-ylacetamide;hydrochloride.

Molecular Properties

Compound Name2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-propan-2-ylacetamide;hydrochloride
PubChem CID52946859
Molecular FormulaC13H22ClN7O
Molecular Weight327.82 g/mol
Exact Mass327.16
IUPAC Name2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-propan-2-ylacetamide;hydrochloride
SMILESCC(C)NC(=O)Cn1cc(CCCc2cnc(N)[nH]2)nn1.Cl
InChIInChI=1S/C13H21N7O.ClH/c1-9(2)16-12(21)8-20-7-11(18-19-20)5-3-4-10-6-15-13(14)17-10;/h6-7,9H,3-5,8H2,1-2H3,(H,16,21)(H3,14,15,17);1H
InChIKeyOEOHBXKOYIEABU-UHFFFAOYSA-N
XLogP0.71
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-propan-2-ylacetamide;hydrochloride?
The IUPAC name of 2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-propan-2-ylacetamide;hydrochloride (CID 52946859) is 2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-propan-2-ylacetamide;hydrochloride.
What is the SMILES notation for 2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-propan-2-ylacetamide;hydrochloride?
The canonical SMILES for 2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-propan-2-ylacetamide;hydrochloride is CC(C)NC(=O)Cn1cc(CCCc2cnc(N)[nH]2)nn1.Cl.
What is the InChIKey of 2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-propan-2-ylacetamide;hydrochloride?
The InChIKey is OEOHBXKOYIEABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N7O.ClH/c1-9(2)16-12(21)8-20-7-11(18-19-20)5-3-4-10-6-15-13(14)17-10;/h6-7,9H,3-5,8H2,1-2H3,(H,16,21)(H3,14,15,17);1H.
What are the key properties of 2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-propan-2-ylacetamide;hydrochloride?
2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-propan-2-ylacetamide;hydrochloride has a molecular weight of 327.82 g/mol, XLogP of 0.71, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-propan-2-ylacetamide;hydrochloride is sourced from PubChem (CID 52946859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).