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

C13H14FN3O2S — CID 29075095

IUPAC2-[[5-ethyl-4-(4-fluoro-2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1nnc(SCC(=O)O)n1-c1ccc(F)cc1C
InChIInChI=1S/C13H14FN3O2S/c1-3-11-15-16-13(20-7-12(18)19)17(11)10-5-4-9(14)6-8(10)2/h4-6H,3,7H2,1-2H3,(H,18,19)
InChIKeyDEAMYLQXCWVPHA-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.45
Rot. Bonds5

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

2-[[5-ethyl-4-(4-fluoro-2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 29075095) has the molecular formula C13H14FN3O2S and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[[5-ethyl-4-(4-fluoro-2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-ethyl-4-(4-fluoro-2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID29075095
Molecular FormulaC13H14FN3O2S
Molecular Weight295.34 g/mol
Exact Mass295.08
IUPAC Name2-[[5-ethyl-4-(4-fluoro-2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1nnc(SCC(=O)O)n1-c1ccc(F)cc1C
InChIInChI=1S/C13H14FN3O2S/c1-3-11-15-16-13(20-7-12(18)19)17(11)10-5-4-9(14)6-8(10)2/h4-6H,3,7H2,1-2H3,(H,18,19)
InChIKeyDEAMYLQXCWVPHA-UHFFFAOYSA-N
XLogP2.45
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

2-[[4-(4-fluoro-2-methylphenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075093
2-[[5-ethyl-4-(4-fluoro-2-iodophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79766989
2-[[4-(4-fluoro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075098
2-[[4-(5-chloro-2-methylphenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074175
2-[1-(4-fluoro-2-methylphenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336427
2-[[5-ethyl-4-(3-fluoro-5-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79049359
2-[[4-(5-bromo-2-fluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43555900
2-[[4-(4-bromo-2,5-difluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107613758
2-[[4-(4-bromo-3-fluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 65436581
2-[[4-[2-(dimethylamino)phenyl]-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106760201
2-[[4-(2,4-dimethylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075368
2-[[5-amino-4-(4-fluoro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573511

Frequently Asked Questions

What is the IUPAC name of 2-[[5-ethyl-4-(4-fluoro-2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-ethyl-4-(4-fluoro-2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 29075095) is 2-[[5-ethyl-4-(4-fluoro-2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-ethyl-4-(4-fluoro-2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-ethyl-4-(4-fluoro-2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCc1nnc(SCC(=O)O)n1-c1ccc(F)cc1C.
What is the InChIKey of 2-[[5-ethyl-4-(4-fluoro-2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is DEAMYLQXCWVPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2S/c1-3-11-15-16-13(20-7-12(18)19)17(11)10-5-4-9(14)6-8(10)2/h4-6H,3,7H2,1-2H3,(H,18,19).
What are the key properties of 2-[[5-ethyl-4-(4-fluoro-2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-ethyl-4-(4-fluoro-2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 295.34 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-ethyl-4-(4-fluoro-2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 29075095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).