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

C13H13N3O3S — CID 62882824

IUPAC2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid
SMILESCc1ccc(Sc2n[nH]c(=O)n2C2CC2)c(C(=O)O)c1
InChIInChI=1S/C13H13N3O3S/c1-7-2-5-10(9(6-7)11(17)18)20-13-15-14-12(19)16(13)8-3-4-8/h2,5-6,8H,3-4H2,1H3,(H,14,19)(H,17,18)
InChIKeyJRPOUYUVMGNDFW-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.06
Rot. Bonds4

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

2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid (PubChem CID 62882824) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid
PubChem CID62882824
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid
SMILESCc1ccc(Sc2n[nH]c(=O)n2C2CC2)c(C(=O)O)c1
InChIInChI=1S/C13H13N3O3S/c1-7-2-5-10(9(6-7)11(17)18)20-13-15-14-12(19)16(13)8-3-4-8/h2,5-6,8H,3-4H2,1H3,(H,14,19)(H,17,18)
InChIKeyJRPOUYUVMGNDFW-UHFFFAOYSA-N
XLogP2.06
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid?
The IUPAC name of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid (CID 62882824) is 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid.
What is the SMILES notation for 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid?
The canonical SMILES for 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid is Cc1ccc(Sc2n[nH]c(=O)n2C2CC2)c(C(=O)O)c1.
What is the InChIKey of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid?
The InChIKey is JRPOUYUVMGNDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-7-2-5-10(9(6-7)11(17)18)20-13-15-14-12(19)16(13)8-3-4-8/h2,5-6,8H,3-4H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid?
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid has a molecular weight of 291.33 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid is sourced from PubChem (CID 62882824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).