5-methyl-1-(2-methylsulfanylphenyl)triazole-4-carboxylic acid

C11H11N3O2S — CID 43142067

IUPAC5-methyl-1-(2-methylsulfanylphenyl)triazole-4-carboxylic acid
SMILESCSc1ccccc1-n1nnc(C(=O)O)c1C
InChIInChI=1S/C11H11N3O2S/c1-7-10(11(15)16)12-13-14(7)8-5-3-4-6-9(8)17-2/h3-6H,1-2H3,(H,15,16)
InChIKeyLUXVRHQMFVPSCR-UHFFFAOYSA-N
MW249.30 g/mol
LogP2.00
Rot. Bonds3

About 5-methyl-1-(2-methylsulfanylphenyl)triazole-4-carboxylic acid

5-methyl-1-(2-methylsulfanylphenyl)triazole-4-carboxylic acid (PubChem CID 43142067) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is 5-methyl-1-(2-methylsulfanylphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-(2-methylsulfanylphenyl)triazole-4-carboxylic acid
PubChem CID43142067
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC Name5-methyl-1-(2-methylsulfanylphenyl)triazole-4-carboxylic acid
SMILESCSc1ccccc1-n1nnc(C(=O)O)c1C
InChIInChI=1S/C11H11N3O2S/c1-7-10(11(15)16)12-13-14(7)8-5-3-4-6-9(8)17-2/h3-6H,1-2H3,(H,15,16)
InChIKeyLUXVRHQMFVPSCR-UHFFFAOYSA-N
XLogP2.00
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyclopropyl-1-(2-methylsulfanylphenyl)triazole-4-carboxylic acid
CID 43325203
5-methyl-1-(2-morpholin-4-ylphenyl)triazole-4-carboxylic acid
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1-(2-methylsulfanylphenyl)benzotriazole-4-carboxylic acid
CID 107645083
5-amino-1-(2-methylphenyl)triazole-4-carboxylic acid
CID 82285356
5-methyl-1-(4-phenoxyphenyl)triazole-4-carboxylic acid
CID 82200952
1-(2,5-dibromophenyl)-5-methyltriazole-4-carboxylic acid
CID 54955788
1-[1-(2-ethylphenyl)-5-methyltriazol-4-yl]ethanone
CID 43671062
1-(2-fluorophenyl)-5-methyl-N-phenyltriazole-4-carboxamide
CID 2137590
5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxylic acid;hydrochloride
CID 54593676
1-(4-fluoro-2-nitrophenyl)-5-methyltriazole-4-carboxylic acid
CID 43381072
1-(4-chloro-2-nitrophenyl)-5-methyltriazole-4-carboxylic acid
CID 43381138
5-methyl-1-(3,4,5-trifluorophenyl)triazole-4-carboxylic acid
CID 56828976

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(2-methylsulfanylphenyl)triazole-4-carboxylic acid?
The IUPAC name of 5-methyl-1-(2-methylsulfanylphenyl)triazole-4-carboxylic acid (CID 43142067) is 5-methyl-1-(2-methylsulfanylphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-1-(2-methylsulfanylphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-1-(2-methylsulfanylphenyl)triazole-4-carboxylic acid is CSc1ccccc1-n1nnc(C(=O)O)c1C.
What is the InChIKey of 5-methyl-1-(2-methylsulfanylphenyl)triazole-4-carboxylic acid?
The InChIKey is LUXVRHQMFVPSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c1-7-10(11(15)16)12-13-14(7)8-5-3-4-6-9(8)17-2/h3-6H,1-2H3,(H,15,16).
What are the key properties of 5-methyl-1-(2-methylsulfanylphenyl)triazole-4-carboxylic acid?
5-methyl-1-(2-methylsulfanylphenyl)triazole-4-carboxylic acid has a molecular weight of 249.30 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(2-methylsulfanylphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 43142067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).