2-[[5-(5-fluoro-2-pyridinyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C10H9FN4O2S — CID 113435955

IUPAC2-[[5-(5-fluoro-2-pyridinyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCn1nc(-c2ccc(F)cn2)nc1SCC(=O)O
InChIInChI=1S/C10H9FN4O2S/c1-15-10(18-5-8(16)17)13-9(14-15)7-3-2-6(11)4-12-7/h2-4H,5H2,1H3,(H,16,17)
InChIKeyQBCZXWVZKHJKID-UHFFFAOYSA-N
MW268.27 g/mol
LogP1.19
Rot. Bonds4

About 2-[[5-(5-fluoro-2-pyridinyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(5-fluoro-2-pyridinyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 113435955) has the molecular formula C10H9FN4O2S and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-[[5-(5-fluoro-2-pyridinyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(5-fluoro-2-pyridinyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID113435955
Molecular FormulaC10H9FN4O2S
Molecular Weight268.27 g/mol
Exact Mass268.04
IUPAC Name2-[[5-(5-fluoro-2-pyridinyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCn1nc(-c2ccc(F)cn2)nc1SCC(=O)O
InChIInChI=1S/C10H9FN4O2S/c1-15-10(18-5-8(16)17)13-9(14-15)7-3-2-6(11)4-12-7/h2-4H,5H2,1H3,(H,16,17)
InChIKeyQBCZXWVZKHJKID-UHFFFAOYSA-N
XLogP1.19
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(5-fluoro-2-pyridinyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 79717791
2-[[5-(5-fluoro-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104639094
2-[[5-(2,6-difluoro-3-methylphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104602471
2-[[2-methyl-5-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113431584
2-[1-(4-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337040
2-[[5-(4-chloro-2-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113431633
2-[[5-(3-fluoro-4-methylphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113431601
2-[[5-(2-iodophenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104602528
2-[(2-methyl-5-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 104602479
2-[[2-methyl-5-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104602424
2-[1-(4-fluoro-2-methylphenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336427
2-[[5-(2-bromofuran-3-yl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106854915

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-fluoro-2-pyridinyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(5-fluoro-2-pyridinyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 113435955) is 2-[[5-(5-fluoro-2-pyridinyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(5-fluoro-2-pyridinyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(5-fluoro-2-pyridinyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cn1nc(-c2ccc(F)cn2)nc1SCC(=O)O.
What is the InChIKey of 2-[[5-(5-fluoro-2-pyridinyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is QBCZXWVZKHJKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN4O2S/c1-15-10(18-5-8(16)17)13-9(14-15)7-3-2-6(11)4-12-7/h2-4H,5H2,1H3,(H,16,17).
What are the key properties of 2-[[5-(5-fluoro-2-pyridinyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(5-fluoro-2-pyridinyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 268.27 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-fluoro-2-pyridinyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 113435955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).