2-[2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid

C13H22N4O3S — CID 79556132

IUPAC2-[2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid
SMILESCCn1c(SCCC2CCCC2(NC)C(=O)O)n[nH]c1=O
InChIInChI=1S/C13H22N4O3S/c1-3-17-11(20)15-16-12(17)21-8-6-9-5-4-7-13(9,14-2)10(18)19/h9,14H,3-8H2,1-2H3,(H,15,20)(H,18,19)
InChIKeyBSYCSTOFGUMYPI-UHFFFAOYSA-N
MW314.41 g/mol
LogP0.92
Rot. Bonds7

About 2-[2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid

2-[2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid (PubChem CID 79556132) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid
PubChem CID79556132
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Name2-[2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid
SMILESCCn1c(SCCC2CCCC2(NC)C(=O)O)n[nH]c1=O
InChIInChI=1S/C13H22N4O3S/c1-3-17-11(20)15-16-12(17)21-8-6-9-5-4-7-13(9,14-2)10(18)19/h9,14H,3-8H2,1-2H3,(H,15,20)(H,18,19)
InChIKeyBSYCSTOFGUMYPI-UHFFFAOYSA-N
XLogP0.92
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid (CID 79556132) is 2-[2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid is CCn1c(SCCC2CCCC2(NC)C(=O)O)n[nH]c1=O.
What is the InChIKey of 2-[2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid?
The InChIKey is BSYCSTOFGUMYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-3-17-11(20)15-16-12(17)21-8-6-9-5-4-7-13(9,14-2)10(18)19/h9,14H,3-8H2,1-2H3,(H,15,20)(H,18,19).
What are the key properties of 2-[2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid?
2-[2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid has a molecular weight of 314.41 g/mol, XLogP of 0.92, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 79556132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).