1-(4-chlorophenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid

C10H5ClF3N3O2 — CID 53193087

IUPAC1-(4-chlorophenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C10H5ClF3N3O2/c11-5-1-3-6(4-2-5)17-8(10(12,13)14)7(9(18)19)15-16-17/h1-4H,(H,18,19)
InChIKeyWDOLDHOVTJMSRV-UHFFFAOYSA-N
MW291.62 g/mol
LogP2.64
Rot. Bonds2

About 1-(4-chlorophenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid

1-(4-chlorophenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 53193087) has the molecular formula C10H5ClF3N3O2 and a molecular weight of 291.62 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID53193087
Molecular FormulaC10H5ClF3N3O2
Molecular Weight291.62 g/mol
Exact Mass291.00
IUPAC Name1-(4-chlorophenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C10H5ClF3N3O2/c11-5-1-3-6(4-2-5)17-8(10(12,13)14)7(9(18)19)15-16-17/h1-4H,(H,18,19)
InChIKeyWDOLDHOVTJMSRV-UHFFFAOYSA-N
XLogP2.64
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.62
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(4-chlorophenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 53193087) is 1-(4-chlorophenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-chlorophenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(4-chlorophenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid is O=C(O)c1nnn(-c2ccc(Cl)cc2)c1C(F)(F)F.
What is the InChIKey of 1-(4-chlorophenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is WDOLDHOVTJMSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF3N3O2/c11-5-1-3-6(4-2-5)17-8(10(12,13)14)7(9(18)19)15-16-17/h1-4H,(H,18,19).
What are the key properties of 1-(4-chlorophenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-(4-chlorophenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 291.62 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 53193087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).