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

C12H9FN4O2S — CID 62317719

IUPAC2-[[4-(3-cyano-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1nnc(SCC(=O)O)n1-c1ccc(F)c(C#N)c1
InChIInChI=1S/C12H9FN4O2S/c1-7-15-16-12(20-6-11(18)19)17(7)9-2-3-10(13)8(4-9)5-14/h2-4H,6H2,1H3,(H,18,19)
InChIKeyXIJNBAHXLADDTR-UHFFFAOYSA-N
MW292.30 g/mol
LogP1.76
Rot. Bonds4

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

2-[[4-(3-cyano-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 62317719) has the molecular formula C12H9FN4O2S and a molecular weight of 292.30 g/mol. Its IUPAC name is 2-[[4-(3-cyano-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(3-cyano-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID62317719
Molecular FormulaC12H9FN4O2S
Molecular Weight292.30 g/mol
Exact Mass292.04
IUPAC Name2-[[4-(3-cyano-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1nnc(SCC(=O)O)n1-c1ccc(F)c(C#N)c1
InChIInChI=1S/C12H9FN4O2S/c1-7-15-16-12(20-6-11(18)19)17(7)9-2-3-10(13)8(4-9)5-14/h2-4H,6H2,1H3,(H,18,19)
InChIKeyXIJNBAHXLADDTR-UHFFFAOYSA-N
XLogP1.76
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[1-(3-cyano-4-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336738
2-[[4-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61469956
2-[[4-(4-carbamoylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074490
2-[[5-amino-4-(4-fluoro-3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64572625
2-[[4-(4-fluoro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075098
2-[(5-methyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 29074350
5-(2,5-dimethylpyrrol-1-yl)-2-fluorobenzonitrile
CID 62316510
2-[[5-amino-4-(3-chloro-4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64571343
2-[[4-(3-bromo-4-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104779885
2-[[5-methyl-4-(2,4,6-trichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074919
2-[[4-(3,4-dicyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107791488
1-(4-chlorophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 853334

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-cyano-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(3-cyano-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 62317719) is 2-[[4-(3-cyano-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(3-cyano-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(3-cyano-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1nnc(SCC(=O)O)n1-c1ccc(F)c(C#N)c1.
What is the InChIKey of 2-[[4-(3-cyano-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is XIJNBAHXLADDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN4O2S/c1-7-15-16-12(20-6-11(18)19)17(7)9-2-3-10(13)8(4-9)5-14/h2-4H,6H2,1H3,(H,18,19).
What are the key properties of 2-[[4-(3-cyano-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(3-cyano-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 292.30 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-cyano-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 62317719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).