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

C12H12FN3O2S — CID 29075098

IUPAC2-[[4-(4-fluoro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1cc(F)ccc1-n1c(C)nnc1SCC(=O)O
InChIInChI=1S/C12H12FN3O2S/c1-7-5-9(13)3-4-10(7)16-8(2)14-15-12(16)19-6-11(17)18/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyIAQVSAAGUDMOGB-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.20
Rot. Bonds4

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

2-[[4-(4-fluoro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 29075098) has the molecular formula C12H12FN3O2S and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[[4-(4-fluoro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(4-fluoro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID29075098
Molecular FormulaC12H12FN3O2S
Molecular Weight281.31 g/mol
Exact Mass281.06
IUPAC Name2-[[4-(4-fluoro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1cc(F)ccc1-n1c(C)nnc1SCC(=O)O
InChIInChI=1S/C12H12FN3O2S/c1-7-5-9(13)3-4-10(7)16-8(2)14-15-12(16)19-6-11(17)18/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyIAQVSAAGUDMOGB-UHFFFAOYSA-N
XLogP2.20
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-ethyl-4-(4-fluoro-2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075095
2-[[4-(4-fluoro-2-methylphenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075093
2-[1-(4-fluoro-2-methylphenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336427
2-[[5-methyl-4-(4-methylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 58491085
2-[[4-(2-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075407
2-[[4-[2-(difluoromethoxy)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43329091
2-[[5-ethyl-4-(4-fluoro-2-iodophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79766989
2-[[4-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61469956
2-[[4-(2-methoxy-5-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074601
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
3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 7207739

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluoro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(4-fluoro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 29075098) is 2-[[4-(4-fluoro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(4-fluoro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(4-fluoro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1cc(F)ccc1-n1c(C)nnc1SCC(=O)O.
What is the InChIKey of 2-[[4-(4-fluoro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is IAQVSAAGUDMOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2S/c1-7-5-9(13)3-4-10(7)16-8(2)14-15-12(16)19-6-11(17)18/h3-5H,6H2,1-2H3,(H,17,18).
What are the key properties of 2-[[4-(4-fluoro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(4-fluoro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 281.31 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluoro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 29075098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).