1-[2-(azepan-1-yl)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid

C12H18N4O3 — CID 62056116

IUPAC1-[2-(azepan-1-yl)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1CC(=O)N1CCCCCC1
InChIInChI=1S/C12H18N4O3/c1-9-11(12(18)19)13-14-16(9)8-10(17)15-6-4-2-3-5-7-15/h2-8H2,1H3,(H,18,19)
InChIKeyLORIGVYMQMZNDJ-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.69
Rot. Bonds3

About 1-[2-(azepan-1-yl)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid

1-[2-(azepan-1-yl)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid (PubChem CID 62056116) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
PubChem CID62056116
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name1-[2-(azepan-1-yl)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1CC(=O)N1CCCCCC1
InChIInChI=1S/C12H18N4O3/c1-9-11(12(18)19)13-14-16(9)8-10(17)15-6-4-2-3-5-7-15/h2-8H2,1H3,(H,18,19)
InChIKeyLORIGVYMQMZNDJ-UHFFFAOYSA-N
XLogP0.69
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-acetyl-5-methyltriazol-1-yl)-1-piperidin-1-ylethanone
CID 82202534
2-methoxyethyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-methyltriazole-4-carboxylate
CID 103111797
5-methyl-1-(2-piperidin-1-ylethyl)triazole-4-carboxylic acid
CID 62054566
2-(4-acetyl-5-phenyltriazol-1-yl)-1-piperidin-1-ylethanone
CID 94942791
5-(aminomethyl)-1-[2-(azetidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 103121400
propan-2-yl 5-amino-1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylate
CID 94942798
1-[2-(cyclopropylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
CID 62054731
1-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
CID 62053702
1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
CID 55029562
5-(methoxymethyl)-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 102643492
3-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]triazin-4-one
CID 7453906
1-(cyanomethyl)-5-methyltriazole-4-carboxylic acid
CID 82206306

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 1-[2-(azepan-1-yl)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid (CID 62056116) is 1-[2-(azepan-1-yl)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(azepan-1-yl)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(azepan-1-yl)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1CC(=O)N1CCCCCC1.
What is the InChIKey of 1-[2-(azepan-1-yl)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid?
The InChIKey is LORIGVYMQMZNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-9-11(12(18)19)13-14-16(9)8-10(17)15-6-4-2-3-5-7-15/h2-8H2,1H3,(H,18,19).
What are the key properties of 1-[2-(azepan-1-yl)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid?
1-[2-(azepan-1-yl)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid has a molecular weight of 266.30 g/mol, XLogP of 0.69, 3 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)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 62056116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).