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

C10H17N3O2S — CID 29075325

IUPAC2-[[5-methyl-4-(2-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCC(C)(C)n1c(C)nnc1SCC(=O)O
InChIInChI=1S/C10H17N3O2S/c1-5-10(3,4)13-7(2)11-12-9(13)16-6-8(14)15/h5-6H2,1-4H3,(H,14,15)
InChIKeyGXTNDCUPNPQJLX-UHFFFAOYSA-N
MW243.33 g/mol
LogP1.91
Rot. Bonds5

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

2-[[5-methyl-4-(2-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 29075325) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is 2-[[5-methyl-4-(2-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-methyl-4-(2-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID29075325
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC Name2-[[5-methyl-4-(2-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCC(C)(C)n1c(C)nnc1SCC(=O)O
InChIInChI=1S/C10H17N3O2S/c1-5-10(3,4)13-7(2)11-12-9(13)16-6-8(14)15/h5-6H2,1-4H3,(H,14,15)
InChIKeyGXTNDCUPNPQJLX-UHFFFAOYSA-N
XLogP1.91
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-methyl-4-(2-methylbutan-2-yl)-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-[[4-(4-amino-2-methyl-4-oxobutan-2-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106097468
2-[[4-(2-methylbutan-2-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075321
2-[(5-methyl-4-pentyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 29074632
2-[[4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115407736
2-[(4-butan-2-yl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 43149452
2-[[4-tert-butyl-5-(2,2-dimethylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300709
2-[[5-amino-4-(2,2-dimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 103465045
2-[[5-cyclopropyl-4-(3-ethylpentan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 65038835
2-[5-fluoro-6-methyl-1-(2-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 103592566
2-[[4-(2-cyclopropylpropan-2-yl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114111583
2-[[4-[2-(methanesulfonamido)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43546229
2-[(4-tert-butyl-5-heptyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115392384

Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-4-(2-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-methyl-4-(2-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 29075325) is 2-[[5-methyl-4-(2-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-methyl-4-(2-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-methyl-4-(2-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCC(C)(C)n1c(C)nnc1SCC(=O)O.
What is the InChIKey of 2-[[5-methyl-4-(2-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is GXTNDCUPNPQJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-5-10(3,4)13-7(2)11-12-9(13)16-6-8(14)15/h5-6H2,1-4H3,(H,14,15).
What are the key properties of 2-[[5-methyl-4-(2-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-methyl-4-(2-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 243.33 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-4-(2-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 29075325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).