2-[[4-[(2R)-butan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C14H17N3O2S — CID 29075012

IUPAC2-[[4-[(2R)-butan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC[C@@H](C)n1c(SCC(=O)O)nnc1-c1ccccc1
InChIInChI=1S/C14H17N3O2S/c1-3-10(2)17-13(11-7-5-4-6-8-11)15-16-14(17)20-9-12(18)19/h4-8,10H,3,9H2,1-2H3,(H,18,19)/t10-/m1/s1
InChIKeySGQNUPXCGIMETF-SNVBAGLBSA-N
MW291.38 g/mol
LogP3.09
Rot. Bonds6

About 2-[[4-[(2R)-butan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-[(2R)-butan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 29075012) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 2-[[4-[(2R)-butan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[(2R)-butan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID29075012
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name2-[[4-[(2R)-butan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC[C@@H](C)n1c(SCC(=O)O)nnc1-c1ccccc1
InChIInChI=1S/C14H17N3O2S/c1-3-10(2)17-13(11-7-5-4-6-8-11)15-16-14(17)20-9-12(18)19/h4-8,10H,3,9H2,1-2H3,(H,18,19)/t10-/m1/s1
InChIKeySGQNUPXCGIMETF-SNVBAGLBSA-N
XLogP3.09
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[(2R)-butan-2-yl]-5-phenyl-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

3-[(4-butan-2-yl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 47091511
2-[[4-(1-amino-1-oxopropan-2-yl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43545709
2-[(4-butan-2-yl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 43149452
2-[[4-[(2S)-butan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 52509273
2-[(4-propan-2-yl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115391912
2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075244
2-[[5-(4-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 71669098
2-[[5-methyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43149445
2-[[5-(2,6-dihydroxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 136813365
(3R)-3-[[4-[(2S)-butan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 94799292
2-[[4-(1-phenylethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43149443
2-[[4-(2-methylcyclopropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62409392

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2R)-butan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[(2R)-butan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 29075012) is 2-[[4-[(2R)-butan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[(2R)-butan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[(2R)-butan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC[C@@H](C)n1c(SCC(=O)O)nnc1-c1ccccc1.
What is the InChIKey of 2-[[4-[(2R)-butan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is SGQNUPXCGIMETF-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-3-10(2)17-13(11-7-5-4-6-8-11)15-16-14(17)20-9-12(18)19/h4-8,10H,3,9H2,1-2H3,(H,18,19)/t10-/m1/s1.
What are the key properties of 2-[[4-[(2R)-butan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[(2R)-butan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 291.38 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2R)-butan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 29075012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).