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

C12H12BrN3O2S — CID 104602543

IUPAC2-[[5-(4-bromo-2-methylphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1cc(Br)ccc1-c1nc(SCC(=O)O)n(C)n1
InChIInChI=1S/C12H12BrN3O2S/c1-7-5-8(13)3-4-9(7)11-14-12(16(2)15-11)19-6-10(17)18/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyOIQQRXLITLFQFL-UHFFFAOYSA-N
MW342.22 g/mol
LogP2.73
Rot. Bonds4

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

2-[[5-(4-bromo-2-methylphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 104602543) has the molecular formula C12H12BrN3O2S and a molecular weight of 342.22 g/mol. Its IUPAC name is 2-[[5-(4-bromo-2-methylphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(4-bromo-2-methylphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID104602543
Molecular FormulaC12H12BrN3O2S
Molecular Weight342.22 g/mol
Exact Mass340.98
IUPAC Name2-[[5-(4-bromo-2-methylphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1cc(Br)ccc1-c1nc(SCC(=O)O)n(C)n1
InChIInChI=1S/C12H12BrN3O2S/c1-7-5-8(13)3-4-9(7)11-14-12(16(2)15-11)19-6-10(17)18/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyOIQQRXLITLFQFL-UHFFFAOYSA-N
XLogP2.73
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(2-bromofuran-3-yl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106854915
2-[(2-methyl-5-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 104602479
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-(2-iodophenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104602528
2-[[5-(3-fluoro-4-methylphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113431601
2-[[5-(2,6-difluoro-3-methylphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104602471
2-[[5-(2-hydroxy-5-methoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 136674887
2-[[5-(2,5-dimethoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104602319
2-[[4-(6-bromonaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 81266814
2-[[2-methyl-5-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113431584
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-(4-bromo-2-methylphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(4-bromo-2-methylphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 104602543) is 2-[[5-(4-bromo-2-methylphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(4-bromo-2-methylphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(4-bromo-2-methylphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1cc(Br)ccc1-c1nc(SCC(=O)O)n(C)n1.
What is the InChIKey of 2-[[5-(4-bromo-2-methylphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is OIQQRXLITLFQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2S/c1-7-5-8(13)3-4-9(7)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-(4-bromo-2-methylphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(4-bromo-2-methylphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 342.22 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromo-2-methylphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 104602543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).