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

C12H13N3O3S — CID 55128803

IUPAC2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid
SMILESCCn1c(Sc2ccc(C)cc2C(=O)O)n[nH]c1=O
InChIInChI=1S/C12H13N3O3S/c1-3-15-11(18)13-14-12(15)19-9-5-4-7(2)6-8(9)10(16)17/h4-6H,3H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyYHQJVOJVTGVVKJ-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.75
Rot. Bonds4

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

2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid (PubChem CID 55128803) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid
PubChem CID55128803
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid
SMILESCCn1c(Sc2ccc(C)cc2C(=O)O)n[nH]c1=O
InChIInChI=1S/C12H13N3O3S/c1-3-15-11(18)13-14-12(15)19-9-5-4-7(2)6-8(9)10(16)17/h4-6H,3H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyYHQJVOJVTGVVKJ-UHFFFAOYSA-N
XLogP1.75
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

2-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-sulphanyl]-4-trifluoromethyl-benzoic acid
CID 11151318
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-fluorobenzoic acid
CID 55232892
4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid
CID 62882100
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid
CID 62882259
2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid
CID 62882283
3-fluoro-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 62882457
4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid
CID 62882611
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid
CID 62882823
3-fluoro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 62882958
3-fluoro-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 62883486
3-fluoro-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 62883705
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid
CID 62884578

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid?
The IUPAC name of 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid (CID 55128803) is 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid.
What is the SMILES notation for 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid?
The canonical SMILES for 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid is CCn1c(Sc2ccc(C)cc2C(=O)O)n[nH]c1=O.
What is the InChIKey of 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid?
The InChIKey is YHQJVOJVTGVVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-3-15-11(18)13-14-12(15)19-9-5-4-7(2)6-8(9)10(16)17/h4-6H,3H2,1-2H3,(H,13,18)(H,16,17).
What are the key properties of 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid?
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid has a molecular weight of 279.32 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid is sourced from PubChem (CID 55128803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).