1-[2-[(3-methylcyclopentyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid

C12H18N4O3 — CID 107414892

IUPAC1-[2-[(3-methylcyclopentyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESCC1CCC(CNC(=O)Cn2cc(C(=O)O)nn2)C1
InChIInChI=1S/C12H18N4O3/c1-8-2-3-9(4-8)5-13-11(17)7-16-6-10(12(18)19)14-15-16/h6,8-9H,2-5,7H2,1H3,(H,13,17)(H,18,19)
InChIKeyKXJDEINVPCVNDW-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.53
Rot. Bonds5

About 1-[2-[(3-methylcyclopentyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid

1-[2-[(3-methylcyclopentyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 107414892) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-[2-[(3-methylcyclopentyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(3-methylcyclopentyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID107414892
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name1-[2-[(3-methylcyclopentyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESCC1CCC(CNC(=O)Cn2cc(C(=O)O)nn2)C1
InChIInChI=1S/C12H18N4O3/c1-8-2-3-9(4-8)5-13-11(17)7-16-6-10(12(18)19)14-15-16/h6,8-9H,2-5,7H2,1H3,(H,13,17)(H,18,19)
InChIKeyKXJDEINVPCVNDW-UHFFFAOYSA-N
XLogP0.53
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-methylcyclopentyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(3-methylcyclopentyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid (CID 107414892) is 1-[2-[(3-methylcyclopentyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(3-methylcyclopentyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(3-methylcyclopentyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid is CC1CCC(CNC(=O)Cn2cc(C(=O)O)nn2)C1.
What is the InChIKey of 1-[2-[(3-methylcyclopentyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is KXJDEINVPCVNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-8-2-3-9(4-8)5-13-11(17)7-16-6-10(12(18)19)14-15-16/h6,8-9H,2-5,7H2,1H3,(H,13,17)(H,18,19).
What are the key properties of 1-[2-[(3-methylcyclopentyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid?
1-[2-[(3-methylcyclopentyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 266.30 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-methylcyclopentyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 107414892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).