2-[[4-ethyl-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C13H21N3O2S — CID 106827820

IUPAC2-[[4-ethyl-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCn1c(SCC(=O)O)nnc1C1(C)CCCCC1
InChIInChI=1S/C13H21N3O2S/c1-3-16-11(13(2)7-5-4-6-8-13)14-15-12(16)19-9-10(17)18/h3-9H2,1-2H3,(H,17,18)
InChIKeyVZHRINYIUUKIKW-UHFFFAOYSA-N
MW283.40 g/mol
LogP2.70
Rot. Bonds5

About 2-[[4-ethyl-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-ethyl-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 106827820) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-ethyl-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID106827820
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name2-[[4-ethyl-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCn1c(SCC(=O)O)nnc1C1(C)CCCCC1
InChIInChI=1S/C13H21N3O2S/c1-3-16-11(13(2)7-5-4-6-8-13)14-15-12(16)19-9-10(17)18/h3-9H2,1-2H3,(H,17,18)
InChIKeyVZHRINYIUUKIKW-UHFFFAOYSA-N
XLogP2.70
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-ethyl-5-(1-methylcyclohexyl)-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

Related Compounds

2-[[5-(1-methylcyclohexyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106827822
2-[[5-(1-methylcyclopentyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393161
2-[[4-amino-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106827753
2-[[5-(2-methyloxolan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392790
2-[[5-(cycloheptylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114458290
[4-ethyl-5-(1-methylcyclopentyl)-1,2,4-triazol-3-yl]methanol
CID 115396722
2-[[5-(2-methyloxolan-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391991
2-[[5-[cyclohexyl(methyl)amino]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43645902
2-[[4-ethyl-5-[methyl(propyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43646056
2-[[4-ethyl-5-(3-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392567
2-[[4-[[1-(dimethylamino)cyclopentyl]methyl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83112189
2-[[4-ethyl-5-(2-ethylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 54885838

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-ethyl-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 106827820) is 2-[[4-ethyl-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-ethyl-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-ethyl-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCn1c(SCC(=O)O)nnc1C1(C)CCCCC1.
What is the InChIKey of 2-[[4-ethyl-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is VZHRINYIUUKIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-3-16-11(13(2)7-5-4-6-8-13)14-15-12(16)19-9-10(17)18/h3-9H2,1-2H3,(H,17,18).
What are the key properties of 2-[[4-ethyl-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-ethyl-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 283.40 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 106827820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).