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

C13H14FN3O3S — CID 106698663

IUPAC2-fluoro-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
SMILESCC(C)n1c(SCc2ccc(C(=O)O)c(F)c2)n[nH]c1=O
InChIInChI=1S/C13H14FN3O3S/c1-7(2)17-12(20)15-16-13(17)21-6-8-3-4-9(11(18)19)10(14)5-8/h3-5,7H,6H2,1-2H3,(H,15,20)(H,18,19)
InChIKeyDUDCJMPTQQSERO-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.28
Rot. Bonds5

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

2-fluoro-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid (PubChem CID 106698663) has the molecular formula C13H14FN3O3S and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-fluoro-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
PubChem CID106698663
Molecular FormulaC13H14FN3O3S
Molecular Weight311.34 g/mol
Exact Mass311.07
IUPAC Name2-fluoro-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
SMILESCC(C)n1c(SCc2ccc(C(=O)O)c(F)c2)n[nH]c1=O
InChIInChI=1S/C13H14FN3O3S/c1-7(2)17-12(20)15-16-13(17)21-6-8-3-4-9(11(18)19)10(14)5-8/h3-5,7H,6H2,1-2H3,(H,15,20)(H,18,19)
InChIKeyDUDCJMPTQQSERO-UHFFFAOYSA-N
XLogP2.28
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid (CID 106698663) is 2-fluoro-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid is CC(C)n1c(SCc2ccc(C(=O)O)c(F)c2)n[nH]c1=O.
What is the InChIKey of 2-fluoro-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid?
The InChIKey is DUDCJMPTQQSERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3S/c1-7(2)17-12(20)15-16-13(17)21-6-8-3-4-9(11(18)19)10(14)5-8/h3-5,7H,6H2,1-2H3,(H,15,20)(H,18,19).
What are the key properties of 2-fluoro-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid?
2-fluoro-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid has a molecular weight of 311.34 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 106698663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).