1-[2-(azepan-1-yl)propyl]triazole-4-carboxylic acid

C12H20N4O2 — CID 102549148

IUPAC1-[2-(azepan-1-yl)propyl]triazole-4-carboxylic acid
SMILESCC(Cn1cc(C(=O)O)nn1)N1CCCCCC1
InChIInChI=1S/C12H20N4O2/c1-10(15-6-4-2-3-5-7-15)8-16-9-11(12(17)18)13-14-16/h9-10H,2-8H2,1H3,(H,17,18)
InChIKeyPHBQZLZGVATJID-UHFFFAOYSA-N
MW252.32 g/mol
LogP1.24
Rot. Bonds4

About 1-[2-(azepan-1-yl)propyl]triazole-4-carboxylic acid

1-[2-(azepan-1-yl)propyl]triazole-4-carboxylic acid (PubChem CID 102549148) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)propyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)propyl]triazole-4-carboxylic acid
PubChem CID102549148
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name1-[2-(azepan-1-yl)propyl]triazole-4-carboxylic acid
SMILESCC(Cn1cc(C(=O)O)nn1)N1CCCCCC1
InChIInChI=1S/C12H20N4O2/c1-10(15-6-4-2-3-5-7-15)8-16-9-11(12(17)18)13-14-16/h9-10H,2-8H2,1H3,(H,17,18)
InChIKeyPHBQZLZGVATJID-UHFFFAOYSA-N
XLogP1.24
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-pyrrolidin-1-ylpropyl)triazole-4-carboxylic acid
CID 102549144
1-(2-morpholin-4-ylpropyl)triazole-4-carboxylic acid
CID 102549146
1-(2-methylbutyl)triazole-4-carboxylic acid
CID 62103315
1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 62059933
1-(3-cyclopentyl-2-hydroxypropyl)triazole-4-carboxylic acid
CID 103161001
1-(2-ethylhexyl)triazole-4-carboxylic acid
CID 62060083
1-[2-(3-methylbutylsulfinyl)ethyl]triazole-4-carboxylic acid
CID 107753399
2-methyl-1-[1-(2-methylpropyl)triazol-4-yl]propan-1-one
CID 130383213
1-[1-(5-methylhexan-2-yl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79316563
1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]triazole-4-carboxylic acid
CID 43592179
1-(2-morpholin-4-ylethyl)triazole-4-carboxylic acid
CID 29082618
3-(2-piperidin-1-ylpropyl)benzotriazole-5-carboxylic acid
CID 82771061

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)propyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(azepan-1-yl)propyl]triazole-4-carboxylic acid (CID 102549148) is 1-[2-(azepan-1-yl)propyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(azepan-1-yl)propyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(azepan-1-yl)propyl]triazole-4-carboxylic acid is CC(Cn1cc(C(=O)O)nn1)N1CCCCCC1.
What is the InChIKey of 1-[2-(azepan-1-yl)propyl]triazole-4-carboxylic acid?
The InChIKey is PHBQZLZGVATJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-10(15-6-4-2-3-5-7-15)8-16-9-11(12(17)18)13-14-16/h9-10H,2-8H2,1H3,(H,17,18).
What are the key properties of 1-[2-(azepan-1-yl)propyl]triazole-4-carboxylic acid?
1-[2-(azepan-1-yl)propyl]triazole-4-carboxylic acid has a molecular weight of 252.32 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)propyl]triazole-4-carboxylic acid is sourced from PubChem (CID 102549148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).