1-(2-methylphenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid

C11H8F3N3O2 — CID 82201368

IUPAC1-(2-methylphenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCc1ccccc1-n1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C11H8F3N3O2/c1-6-4-2-3-5-7(6)17-9(11(12,13)14)8(10(18)19)15-16-17/h2-5H,1H3,(H,18,19)
InChIKeyFTXNEWPPMDSXTN-UHFFFAOYSA-N
MW271.20 g/mol
LogP2.29
Rot. Bonds2

About 1-(2-methylphenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid

1-(2-methylphenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 82201368) has the molecular formula C11H8F3N3O2 and a molecular weight of 271.20 g/mol. Its IUPAC name is 1-(2-methylphenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylphenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID82201368
Molecular FormulaC11H8F3N3O2
Molecular Weight271.20 g/mol
Exact Mass271.06
IUPAC Name1-(2-methylphenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCc1ccccc1-n1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C11H8F3N3O2/c1-6-4-2-3-5-7(6)17-9(11(12,13)14)8(10(18)19)15-16-17/h2-5H,1H3,(H,18,19)
InChIKeyFTXNEWPPMDSXTN-UHFFFAOYSA-N
XLogP2.29
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-1-(2-methylphenyl)triazole-4-carboxylic acid
CID 82285356
1-(2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile
CID 82198253
5-(3-fluorophenyl)-1-(2-methylphenyl)triazole-4-carboxylic acid
CID 82201292
ethyl 1-(2-bromophenyl)-5-(trifluoromethyl)triazole-4-carboxylate
CID 118984643
[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamic acid
CID 170168452
3-[[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 119249216
1-benzyl-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 66849727
1-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]piperidine-4-carboxylic acid
CID 119166084
N-(2-amino-2-methylpropyl)-1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide
CID 119629360
1-(3-cyanophenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 174629459
3-[[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]-methylamino]-2-methylpropanoic acid
CID 119227868
azocan-1-yl-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 55604786

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(2-methylphenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 82201368) is 1-(2-methylphenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-methylphenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(2-methylphenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid is Cc1ccccc1-n1nnc(C(=O)O)c1C(F)(F)F.
What is the InChIKey of 1-(2-methylphenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is FTXNEWPPMDSXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O2/c1-6-4-2-3-5-7(6)17-9(11(12,13)14)8(10(18)19)15-16-17/h2-5H,1H3,(H,18,19).
What are the key properties of 1-(2-methylphenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-(2-methylphenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 271.20 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82201368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).