2-[[4-(2,3-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C12H19N3O2S — CID 43148556

IUPAC2-[[4-(2,3-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC1CCCC(n2cnnc2SCC(=O)O)C1C
InChIInChI=1S/C12H19N3O2S/c1-8-4-3-5-10(9(8)2)15-7-13-14-12(15)18-6-11(16)17/h7-10H,3-6H2,1-2H3,(H,16,17)
InChIKeyXPGFHSNWOUZWAO-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.45
Rot. Bonds4

About 2-[[4-(2,3-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-(2,3-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 43148556) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-[[4-(2,3-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(2,3-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID43148556
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name2-[[4-(2,3-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC1CCCC(n2cnnc2SCC(=O)O)C1C
InChIInChI=1S/C12H19N3O2S/c1-8-4-3-5-10(9(8)2)15-7-13-14-12(15)18-6-11(16)17/h7-10H,3-6H2,1-2H3,(H,16,17)
InChIKeyXPGFHSNWOUZWAO-UHFFFAOYSA-N
XLogP2.45
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(2,3-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic 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-[[4-(2,3-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(2,3-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 43148556) is 2-[[4-(2,3-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(2,3-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(2,3-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC1CCCC(n2cnnc2SCC(=O)O)C1C.
What is the InChIKey of 2-[[4-(2,3-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is XPGFHSNWOUZWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-8-4-3-5-10(9(8)2)15-7-13-14-12(15)18-6-11(16)17/h7-10H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 2-[[4-(2,3-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(2,3-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 269.37 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,3-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 43148556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).