5-[3-(triazol-1-yl)propyl]azepane-2-carboxylic acid

C12H20N4O2 — CID 69222323

IUPAC5-[3-(triazol-1-yl)propyl]azepane-2-carboxylic acid
SMILESO=C(O)C1CCC(CCCn2ccnn2)CCN1
InChIInChI=1S/C12H20N4O2/c17-12(18)11-4-3-10(5-6-13-11)2-1-8-16-9-7-14-15-16/h7,9-11,13H,1-6,8H2,(H,17,18)
InChIKeyPGNBZPQXBXKXCV-UHFFFAOYSA-N
MW252.32 g/mol
LogP0.90
Rot. Bonds5

About 5-[3-(triazol-1-yl)propyl]azepane-2-carboxylic acid

5-[3-(triazol-1-yl)propyl]azepane-2-carboxylic acid (PubChem CID 69222323) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 5-[3-(triazol-1-yl)propyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(triazol-1-yl)propyl]azepane-2-carboxylic acid
PubChem CID69222323
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name5-[3-(triazol-1-yl)propyl]azepane-2-carboxylic acid
SMILESO=C(O)C1CCC(CCCn2ccnn2)CCN1
InChIInChI=1S/C12H20N4O2/c17-12(18)11-4-3-10(5-6-13-11)2-1-8-16-9-7-14-15-16/h7,9-11,13H,1-6,8H2,(H,17,18)
InChIKeyPGNBZPQXBXKXCV-UHFFFAOYSA-N
XLogP0.90
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(triazol-1-yl)propyl]azepane-2-carboxylic acid?
The IUPAC name of 5-[3-(triazol-1-yl)propyl]azepane-2-carboxylic acid (CID 69222323) is 5-[3-(triazol-1-yl)propyl]azepane-2-carboxylic acid.
What is the SMILES notation for 5-[3-(triazol-1-yl)propyl]azepane-2-carboxylic acid?
The canonical SMILES for 5-[3-(triazol-1-yl)propyl]azepane-2-carboxylic acid is O=C(O)C1CCC(CCCn2ccnn2)CCN1.
What is the InChIKey of 5-[3-(triazol-1-yl)propyl]azepane-2-carboxylic acid?
The InChIKey is PGNBZPQXBXKXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c17-12(18)11-4-3-10(5-6-13-11)2-1-8-16-9-7-14-15-16/h7,9-11,13H,1-6,8H2,(H,17,18).
What are the key properties of 5-[3-(triazol-1-yl)propyl]azepane-2-carboxylic acid?
5-[3-(triazol-1-yl)propyl]azepane-2-carboxylic acid has a molecular weight of 252.32 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(triazol-1-yl)propyl]azepane-2-carboxylic acid is sourced from PubChem (CID 69222323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).