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

C12H10FN3O3S — CID 62882823

IUPAC2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid
SMILESO=C(O)c1cccc(F)c1Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C12H10FN3O3S/c13-8-3-1-2-7(10(17)18)9(8)20-12-15-14-11(19)16(12)6-4-5-6/h1-3,6H,4-5H2,(H,14,19)(H,17,18)
InChIKeyTZXJGDSTIPRXPO-UHFFFAOYSA-N
MW295.29 g/mol
LogP1.89
Rot. Bonds4

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

2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid (PubChem CID 62882823) has the molecular formula C12H10FN3O3S and a molecular weight of 295.29 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid
PubChem CID62882823
Molecular FormulaC12H10FN3O3S
Molecular Weight295.29 g/mol
Exact Mass295.04
IUPAC Name2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid
SMILESO=C(O)c1cccc(F)c1Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C12H10FN3O3S/c13-8-3-1-2-7(10(17)18)9(8)20-12-15-14-11(19)16(12)6-4-5-6/h1-3,6H,4-5H2,(H,14,19)(H,17,18)
InChIKeyTZXJGDSTIPRXPO-UHFFFAOYSA-N
XLogP1.89
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 51.89
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]-3-fluorobenzoic acid?
The IUPAC name of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid (CID 62882823) is 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid.
What is the SMILES notation for 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid?
The canonical SMILES for 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid is O=C(O)c1cccc(F)c1Sc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid?
The InChIKey is TZXJGDSTIPRXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O3S/c13-8-3-1-2-7(10(17)18)9(8)20-12-15-14-11(19)16(12)6-4-5-6/h1-3,6H,4-5H2,(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]-3-fluorobenzoic acid?
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid has a molecular weight of 295.29 g/mol, XLogP of 1.89, 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]-3-fluorobenzoic acid is sourced from PubChem (CID 62882823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).