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

C12H12FN3O2S — CID 113431601

IUPAC2-[[5-(3-fluoro-4-methylphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1ccc(-c2nc(SCC(=O)O)n(C)n2)cc1F
InChIInChI=1S/C12H12FN3O2S/c1-7-3-4-8(5-9(7)13)11-14-12(16(2)15-11)19-6-10(17)18/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyMSLNJCKKSFREBW-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.11
Rot. Bonds4

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

2-[[5-(3-fluoro-4-methylphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 113431601) has the molecular formula C12H12FN3O2S and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[[5-(3-fluoro-4-methylphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(3-fluoro-4-methylphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID113431601
Molecular FormulaC12H12FN3O2S
Molecular Weight281.31 g/mol
Exact Mass281.06
IUPAC Name2-[[5-(3-fluoro-4-methylphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1ccc(-c2nc(SCC(=O)O)n(C)n2)cc1F
InChIInChI=1S/C12H12FN3O2S/c1-7-3-4-8(5-9(7)13)11-14-12(16(2)15-11)19-6-10(17)18/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyMSLNJCKKSFREBW-UHFFFAOYSA-N
XLogP2.11
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 ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[[5-(3-chloro-4-hydroxyphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 136674884
2-[[4-amino-5-(3-fluoro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29071062
2-[[5-(4-chloro-2-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113431633
2-[[2-methyl-5-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104602424
2-[[5-(4-bromo-2-methylphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104602543
2-[[5-(5-fluoro-2-pyridinyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113435955
2-[(2-methyl-5-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 104602479
2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 61273245
2-(5-fluoro-1,6-dimethylbenzimidazol-2-yl)sulfanylacetic acid
CID 103592548
2-[[2-methyl-5-(5-methyl-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104602207

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-fluoro-4-methylphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(3-fluoro-4-methylphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 113431601) is 2-[[5-(3-fluoro-4-methylphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(3-fluoro-4-methylphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(3-fluoro-4-methylphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1ccc(-c2nc(SCC(=O)O)n(C)n2)cc1F.
What is the InChIKey of 2-[[5-(3-fluoro-4-methylphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is MSLNJCKKSFREBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2S/c1-7-3-4-8(5-9(7)13)11-14-12(16(2)15-11)19-6-10(17)18/h3-5H,6H2,1-2H3,(H,17,18).
What are the key properties of 2-[[5-(3-fluoro-4-methylphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(3-fluoro-4-methylphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 281.31 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-fluoro-4-methylphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 113431601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).