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

C12H19N3O2S — CID 113300898

IUPAC2-[[5-cyclobutyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)Cn1c(SCC(=O)O)nnc1C1CCC1
InChIInChI=1S/C12H19N3O2S/c1-8(2)6-15-11(9-4-3-5-9)13-14-12(15)18-7-10(16)17/h8-9H,3-7H2,1-2H3,(H,16,17)
InChIKeyJRKDQTGRWWIDLO-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.38
Rot. Bonds6

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

2-[[5-cyclobutyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 113300898) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-[[5-cyclobutyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-cyclobutyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID113300898
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name2-[[5-cyclobutyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)Cn1c(SCC(=O)O)nnc1C1CCC1
InChIInChI=1S/C12H19N3O2S/c1-8(2)6-15-11(9-4-3-5-9)13-14-12(15)18-7-10(16)17/h8-9H,3-7H2,1-2H3,(H,16,17)
InChIKeyJRKDQTGRWWIDLO-UHFFFAOYSA-N
XLogP2.38
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-cyclobutyl-4-(2-methylpropyl)-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-cyclopentyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300902
2-[[5-(6-bicyclo[3.1.0]hexanyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393243
2-[[5-cyclopropyl-4-(2,3-dimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64597997
2-[[5-(3-methyloxolan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393213
2-[(5-cyclohexyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 113300804
2-[[5-cyclohexyl-4-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 4844811
2-[(5-cyclopropyl-4-octyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115569085
2-[[5-(1-methylcyclopentyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393161
2-[[5-cyclopropyl-4-(3-methylsulfanylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63960382
2-[[5-tert-butyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300901
2-[[5-(1-methylcyclohexyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106827822
2-[[5-cyclopropyl-4-(2,6-dimethylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83017935

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyclobutyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-cyclobutyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 113300898) is 2-[[5-cyclobutyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-cyclobutyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-cyclobutyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(C)Cn1c(SCC(=O)O)nnc1C1CCC1.
What is the InChIKey of 2-[[5-cyclobutyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is JRKDQTGRWWIDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-8(2)6-15-11(9-4-3-5-9)13-14-12(15)18-7-10(16)17/h8-9H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 2-[[5-cyclobutyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-cyclobutyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 269.37 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyclobutyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 113300898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).