1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid

C11H7ClF3N3O2 — CID 94942577

IUPAC1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C11H7ClF3N3O2/c12-7-3-1-6(2-4-7)5-18-9(11(13,14)15)8(10(19)20)16-17-18/h1-4H,5H2,(H,19,20)
InChIKeyRRYGAGFZOPWRDS-UHFFFAOYSA-N
MW305.64 g/mol
LogP2.70
Rot. Bonds3

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

1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 94942577) has the molecular formula C11H7ClF3N3O2 and a molecular weight of 305.64 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID94942577
Molecular FormulaC11H7ClF3N3O2
Molecular Weight305.64 g/mol
Exact Mass305.02
IUPAC Name1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C11H7ClF3N3O2/c12-7-3-1-6(2-4-7)5-18-9(11(13,14)15)8(10(19)20)16-17-18/h1-4H,5H2,(H,19,20)
InChIKeyRRYGAGFZOPWRDS-UHFFFAOYSA-N
XLogP2.70
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.64
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[4-(hydroxymethyl)phenyl]methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642841
1-benzyl-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 66849727
1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642733
1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642933
5-amino-1-[(4-chlorophenyl)methyl]triazole-4-carboxylic acid
CID 46948721
1-[(4-chlorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
CID 62055610
1-[(4-chlorophenyl)methyl]-5-(3,5-difluorophenyl)triazole-4-carboxylic acid
CID 56769224
1-[(4-chlorophenyl)methyl]-5-pentan-3-yltriazole-4-carboxylic acid
CID 94942298
1-prop-2-enyl-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 82204447
1-(3-amino-3-oxopropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642731
4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 155529710
1-[(4-chlorophenyl)methyl]tetrazole-5-carboxylic acid
CID 23354570

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 94942577) is 1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid is O=C(O)c1nnn(Cc2ccc(Cl)cc2)c1C(F)(F)F.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is RRYGAGFZOPWRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3N3O2/c12-7-3-1-6(2-4-7)5-18-9(11(13,14)15)8(10(19)20)16-17-18/h1-4H,5H2,(H,19,20).
What are the key properties of 1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 305.64 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 94942577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).