1-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]azepane-2-carboxylic acid

C12H19N5O3 — CID 64561965

IUPAC1-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]azepane-2-carboxylic acid
SMILESCN(Cc1ncn[nH]1)C(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C12H19N5O3/c1-16(7-10-13-8-14-15-10)12(20)17-6-4-2-3-5-9(17)11(18)19/h8-9H,2-7H2,1H3,(H,18,19)(H,13,14,15)
InChIKeyWGYLKAIJSTWKOO-UHFFFAOYSA-N
MW281.32 g/mol
LogP0.69
Rot. Bonds3

About 1-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]azepane-2-carboxylic acid

1-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]azepane-2-carboxylic acid (PubChem CID 64561965) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is 1-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]azepane-2-carboxylic acid
PubChem CID64561965
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name1-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]azepane-2-carboxylic acid
SMILESCN(Cc1ncn[nH]1)C(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C12H19N5O3/c1-16(7-10-13-8-14-15-10)12(20)17-6-4-2-3-5-9(17)11(18)19/h8-9H,2-7H2,1H3,(H,18,19)(H,13,14,15)
InChIKeyWGYLKAIJSTWKOO-UHFFFAOYSA-N
XLogP0.69
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]piperidine-2-carboxylic acid
CID 64511039
N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)cyclopentanecarboxamide
CID 64510528
1-[benzyl(methyl)carbamoyl]piperidine-2-carboxylic acid
CID 61186390
1-(2,2-dimethylpropanoyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2-carboxamide
CID 64511827
1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]azepane-2-carboxylic acid
CID 64561967
2-cyclopropyl-3-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 64519069
1-[cyclopentylmethyl(methyl)carbamoyl]azepane-2-carboxylic acid
CID 64564499
1-[(4-fluorophenyl)methyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61413418
(2R)-1-[(4-fluorophenyl)methyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922881
(2S)-1-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 63027065
1-[(3-fluorophenyl)methyl-methylcarbamoyl]piperidine-2-carboxylic acid
CID 61200560
1-[(3-chlorophenyl)methyl-methylcarbamoyl]piperidine-2-carboxylic acid
CID 61416937

Frequently Asked Questions

What is the IUPAC name of 1-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]azepane-2-carboxylic acid (CID 64561965) is 1-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]azepane-2-carboxylic acid is CN(Cc1ncn[nH]1)C(=O)N1CCCCCC1C(=O)O.
What is the InChIKey of 1-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]azepane-2-carboxylic acid?
The InChIKey is WGYLKAIJSTWKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3/c1-16(7-10-13-8-14-15-10)12(20)17-6-4-2-3-5-9(17)11(18)19/h8-9H,2-7H2,1H3,(H,18,19)(H,13,14,15).
What are the key properties of 1-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]azepane-2-carboxylic acid?
1-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]azepane-2-carboxylic acid has a molecular weight of 281.32 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]azepane-2-carboxylic acid is sourced from PubChem (CID 64561965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).