4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylic acid

C12H19N3O4S — CID 106498141

IUPAC4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESCCn1c(SCC2(O)CCC(C(=O)O)CC2)n[nH]c1=O
InChIInChI=1S/C12H19N3O4S/c1-2-15-10(18)13-14-11(15)20-7-12(19)5-3-8(4-6-12)9(16)17/h8,19H,2-7H2,1H3,(H,13,18)(H,16,17)
InChIKeyASYLHBVKLZTDIL-UHFFFAOYSA-N
MW301.37 g/mol
LogP0.69
Rot. Bonds5

About 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylic acid

4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 106498141) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID106498141
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESCCn1c(SCC2(O)CCC(C(=O)O)CC2)n[nH]c1=O
InChIInChI=1S/C12H19N3O4S/c1-2-15-10(18)13-14-11(15)20-7-12(19)5-3-8(4-6-12)9(16)17/h8,19H,2-7H2,1H3,(H,13,18)(H,16,17)
InChIKeyASYLHBVKLZTDIL-UHFFFAOYSA-N
XLogP0.69
TPSA108.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-hydroxycyclohexane-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 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylic acid (CID 106498141) is 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylic acid is CCn1c(SCC2(O)CCC(C(=O)O)CC2)n[nH]c1=O.
What is the InChIKey of 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is ASYLHBVKLZTDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-2-15-10(18)13-14-11(15)20-7-12(19)5-3-8(4-6-12)9(16)17/h8,19H,2-7H2,1H3,(H,13,18)(H,16,17).
What are the key properties of 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylic acid?
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 301.37 g/mol, XLogP of 0.69, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 106498141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).