2-[[5-oxo-4-(3-propan-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C13H15N3O3S — CID 62896570

IUPAC2-[[5-oxo-4-(3-propan-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)c1cccc(-n2c(SCC(=O)O)n[nH]c2=O)c1
InChIInChI=1S/C13H15N3O3S/c1-8(2)9-4-3-5-10(6-9)16-12(19)14-15-13(16)20-7-11(17)18/h3-6,8H,7H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyUCTYYRZXKJIRJC-UHFFFAOYSA-N
MW293.35 g/mol
LogP1.86
Rot. Bonds5

About 2-[[5-oxo-4-(3-propan-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-oxo-4-(3-propan-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 62896570) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-[[5-oxo-4-(3-propan-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-oxo-4-(3-propan-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID62896570
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name2-[[5-oxo-4-(3-propan-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)c1cccc(-n2c(SCC(=O)O)n[nH]c2=O)c1
InChIInChI=1S/C13H15N3O3S/c1-8(2)9-4-3-5-10(6-9)16-12(19)14-15-13(16)20-7-11(17)18/h3-6,8H,7H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyUCTYYRZXKJIRJC-UHFFFAOYSA-N
XLogP1.86
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[5-oxo-4-(3-propan-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-(3-bromo-4-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63334369
2-[[4-(4-fluoro-3-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114840843
2-[[4-(3-bromo-5-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 82858749
2-[[4-[4-(difluoromethoxy)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62896167
2-[[4-(5-bromo-3-pyridinyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114223154
2-[[5-oxo-4-(2-propylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62896002
2-[[4-(5-bromo-2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62898801
2-[[4-(2,5-dibromophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 55129885
2-[[4-(4-fluoro-2-iodophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79772080
2-[[4-[1-(2-methylphenyl)ethyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62896003
2-[[5-oxo-4-(2,3,3-trimethylbutyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83146666
2-[[4-(1-cyclopropylethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62897481

Frequently Asked Questions

What is the IUPAC name of 2-[[5-oxo-4-(3-propan-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-oxo-4-(3-propan-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 62896570) is 2-[[5-oxo-4-(3-propan-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-oxo-4-(3-propan-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-oxo-4-(3-propan-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(C)c1cccc(-n2c(SCC(=O)O)n[nH]c2=O)c1.
What is the InChIKey of 2-[[5-oxo-4-(3-propan-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is UCTYYRZXKJIRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-8(2)9-4-3-5-10(6-9)16-12(19)14-15-13(16)20-7-11(17)18/h3-6,8H,7H2,1-2H3,(H,14,19)(H,17,18).
What are the key properties of 2-[[5-oxo-4-(3-propan-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-oxo-4-(3-propan-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 293.35 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-oxo-4-(3-propan-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 62896570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).