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

C13H15N3O3S — CID 62896003

IUPAC2-[[4-[1-(2-methylphenyl)ethyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1ccccc1C(C)n1c(SCC(=O)O)n[nH]c1=O
InChIInChI=1S/C13H15N3O3S/c1-8-5-3-4-6-10(8)9(2)16-12(19)14-15-13(16)20-7-11(17)18/h3-6,9H,7H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyIECIYPIRQQEQGC-UHFFFAOYSA-N
MW293.35 g/mol
LogP1.67
Rot. Bonds5

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

2-[[4-[1-(2-methylphenyl)ethyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 62896003) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-[[4-[1-(2-methylphenyl)ethyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[1-(2-methylphenyl)ethyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID62896003
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name2-[[4-[1-(2-methylphenyl)ethyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1ccccc1C(C)n1c(SCC(=O)O)n[nH]c1=O
InChIInChI=1S/C13H15N3O3S/c1-8-5-3-4-6-10(8)9(2)16-12(19)14-15-13(16)20-7-11(17)18/h3-6,9H,7H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyIECIYPIRQQEQGC-UHFFFAOYSA-N
XLogP1.67
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 ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

2-[5-methyl-1-[1-(2-methylphenyl)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 81337566
2-[[5-oxo-4-(1-thiophen-3-ylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 55130069
2-[[4-[1-(methylamino)-1-oxopropan-2-yl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62896185
2-[[4-(1-cyclopropylethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62897481
2-[[5-methyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43149445
3-[(2-ethylphenyl)methylsulfanyl]-4-[(1R)-1-phenylethyl]-1H-1,2,4-triazol-5-one
CID 6931524
3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoic acid
CID 63097926
3-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62883438
2-[[5-oxo-4-(3-propan-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62896570
2-[[4-(3-bromo-4-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63334369
2-[[5-oxo-4-(2,3,3-trimethylbutyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83146666
2-[[4-(3-methyl-2-propan-2-ylbutyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 102908249

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-(2-methylphenyl)ethyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[1-(2-methylphenyl)ethyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 62896003) is 2-[[4-[1-(2-methylphenyl)ethyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[1-(2-methylphenyl)ethyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[1-(2-methylphenyl)ethyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1ccccc1C(C)n1c(SCC(=O)O)n[nH]c1=O.
What is the InChIKey of 2-[[4-[1-(2-methylphenyl)ethyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is IECIYPIRQQEQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-8-5-3-4-6-10(8)9(2)16-12(19)14-15-13(16)20-7-11(17)18/h3-6,9H,7H2,1-2H3,(H,14,19)(H,17,18).
What are the key properties of 2-[[4-[1-(2-methylphenyl)ethyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[1-(2-methylphenyl)ethyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 293.35 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-(2-methylphenyl)ethyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 62896003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).