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

C11H10FN3O3S — CID 62884578

IUPAC2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid
SMILESCCn1c(Sc2c(F)cccc2C(=O)O)n[nH]c1=O
InChIInChI=1S/C11H10FN3O3S/c1-2-15-10(18)13-14-11(15)19-8-6(9(16)17)4-3-5-7(8)12/h3-5H,2H2,1H3,(H,13,18)(H,16,17)
InChIKeyMITRZQZHGHEINQ-UHFFFAOYSA-N
MW283.28 g/mol
LogP1.58
Rot. Bonds4

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

2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid (PubChem CID 62884578) has the molecular formula C11H10FN3O3S and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid
PubChem CID62884578
Molecular FormulaC11H10FN3O3S
Molecular Weight283.28 g/mol
Exact Mass283.04
IUPAC Name2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid
SMILESCCn1c(Sc2c(F)cccc2C(=O)O)n[nH]c1=O
InChIInChI=1S/C11H10FN3O3S/c1-2-15-10(18)13-14-11(15)19-8-6(9(16)17)4-3-5-7(8)12/h3-5H,2H2,1H3,(H,13,18)(H,16,17)
InChIKeyMITRZQZHGHEINQ-UHFFFAOYSA-N
XLogP1.58
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid?
The IUPAC name of 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid (CID 62884578) is 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid.
What is the SMILES notation for 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid?
The canonical SMILES for 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid is CCn1c(Sc2c(F)cccc2C(=O)O)n[nH]c1=O.
What is the InChIKey of 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid?
The InChIKey is MITRZQZHGHEINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O3S/c1-2-15-10(18)13-14-11(15)19-8-6(9(16)17)4-3-5-7(8)12/h3-5H,2H2,1H3,(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]-3-fluorobenzoic acid?
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid has a molecular weight of 283.28 g/mol, XLogP of 1.58, 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]-3-fluorobenzoic acid is sourced from PubChem (CID 62884578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).