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

C13H15N3O3S — CID 62883138

IUPAC3-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
SMILESCc1cc(C(=O)O)ccc1Sc1n[nH]c(=O)n1C(C)C
InChIInChI=1S/C13H15N3O3S/c1-7(2)16-12(19)14-15-13(16)20-10-5-4-9(11(17)18)6-8(10)3/h4-7H,1-3H3,(H,14,19)(H,17,18)
InChIKeyFGDHQIWMPNYXIB-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.31
Rot. Bonds4

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

3-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid (PubChem CID 62883138) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 3-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
PubChem CID62883138
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name3-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
SMILESCc1cc(C(=O)O)ccc1Sc1n[nH]c(=O)n1C(C)C
InChIInChI=1S/C13H15N3O3S/c1-7(2)16-12(19)14-15-13(16)20-10-5-4-9(11(17)18)6-8(10)3/h4-7H,1-3H3,(H,14,19)(H,17,18)
InChIKeyFGDHQIWMPNYXIB-UHFFFAOYSA-N
XLogP2.31
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
The IUPAC name of 3-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid (CID 62883138) is 3-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid.
What is the SMILES notation for 3-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
The canonical SMILES for 3-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid is Cc1cc(C(=O)O)ccc1Sc1n[nH]c(=O)n1C(C)C.
What is the InChIKey of 3-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
The InChIKey is FGDHQIWMPNYXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-7(2)16-12(19)14-15-13(16)20-10-5-4-9(11(17)18)6-8(10)3/h4-7H,1-3H3,(H,14,19)(H,17,18).
What are the key properties of 3-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
3-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid has a molecular weight of 293.35 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid is sourced from PubChem (CID 62883138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).