2-[4-(azepane-1-carbonyl)triazol-1-yl]acetic acid

C11H16N4O3 — CID 66288731

IUPAC2-[4-(azepane-1-carbonyl)triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)N2CCCCCC2)nn1
InChIInChI=1S/C11H16N4O3/c16-10(17)8-15-7-9(12-13-15)11(18)14-5-3-1-2-4-6-14/h7H,1-6,8H2,(H,16,17)
InChIKeyNHQSVMKXAVSSIH-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.38
Rot. Bonds3

About 2-[4-(azepane-1-carbonyl)triazol-1-yl]acetic acid

2-[4-(azepane-1-carbonyl)triazol-1-yl]acetic acid (PubChem CID 66288731) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-[4-(azepane-1-carbonyl)triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(azepane-1-carbonyl)triazol-1-yl]acetic acid
PubChem CID66288731
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name2-[4-(azepane-1-carbonyl)triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)N2CCCCCC2)nn1
InChIInChI=1S/C11H16N4O3/c16-10(17)8-15-7-9(12-13-15)11(18)14-5-3-1-2-4-6-14/h7H,1-6,8H2,(H,16,17)
InChIKeyNHQSVMKXAVSSIH-UHFFFAOYSA-N
XLogP0.38
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-acetylpiperazine-1-carbonyl)triazol-1-yl]acetic acid
CID 66290605
2-[4-(4-hydroxypiperidine-1-carbonyl)triazol-1-yl]acetic acid
CID 66289573
2-[4-(4,4-dimethylpiperidine-1-carbonyl)triazol-1-yl]acetic acid
CID 66289817
2-[4-(3-hydroxypiperidine-1-carbonyl)triazol-1-yl]acetic acid
CID 66288752
1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 62059933
2-[4-(4-propylpiperidine-1-carbonyl)triazol-1-yl]acetic acid
CID 66289815
2-[4-[4-(methoxymethyl)piperidine-1-carbonyl]triazol-1-yl]acetic acid
CID 66289197
2-[4-(3-ethoxypiperidine-1-carbonyl)triazol-1-yl]acetic acid
CID 66290626
2-[4-(1-benzyltriazole-4-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 39487776
2-[4-(2,6-dimethylpiperidine-1-carbonyl)triazol-1-yl]acetic acid
CID 66288121
2-[4-(2-ethylpyrrolidine-1-carbonyl)triazol-1-yl]acetic acid
CID 66287918
2-[4-(2,3-dimethylpiperidine-1-carbonyl)triazol-1-yl]acetic acid
CID 66289604

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepane-1-carbonyl)triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(azepane-1-carbonyl)triazol-1-yl]acetic acid (CID 66288731) is 2-[4-(azepane-1-carbonyl)triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(azepane-1-carbonyl)triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(azepane-1-carbonyl)triazol-1-yl]acetic acid is O=C(O)Cn1cc(C(=O)N2CCCCCC2)nn1.
What is the InChIKey of 2-[4-(azepane-1-carbonyl)triazol-1-yl]acetic acid?
The InChIKey is NHQSVMKXAVSSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c16-10(17)8-15-7-9(12-13-15)11(18)14-5-3-1-2-4-6-14/h7H,1-6,8H2,(H,16,17).
What are the key properties of 2-[4-(azepane-1-carbonyl)triazol-1-yl]acetic acid?
2-[4-(azepane-1-carbonyl)triazol-1-yl]acetic acid has a molecular weight of 252.27 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepane-1-carbonyl)triazol-1-yl]acetic acid is sourced from PubChem (CID 66288731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).