1-[(4-chlorophenyl)methyl]-5-(3,5-difluorophenyl)triazole-4-carboxylic acid

C16H10ClF2N3O2 — CID 56769224

IUPAC1-[(4-chlorophenyl)methyl]-5-(3,5-difluorophenyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2ccc(Cl)cc2)c1-c1cc(F)cc(F)c1
InChIInChI=1S/C16H10ClF2N3O2/c17-11-3-1-9(2-4-11)8-22-15(14(16(23)24)20-21-22)10-5-12(18)7-13(19)6-10/h1-7H,8H2,(H,23,24)
InChIKeyWLHQKAACUDTHLF-UHFFFAOYSA-N
MW349.72 g/mol
LogP3.62
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-5-(3,5-difluorophenyl)triazole-4-carboxylic acid

1-[(4-chlorophenyl)methyl]-5-(3,5-difluorophenyl)triazole-4-carboxylic acid (PubChem CID 56769224) has the molecular formula C16H10ClF2N3O2 and a molecular weight of 349.72 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-5-(3,5-difluorophenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-5-(3,5-difluorophenyl)triazole-4-carboxylic acid
PubChem CID56769224
Molecular FormulaC16H10ClF2N3O2
Molecular Weight349.72 g/mol
Exact Mass349.04
IUPAC Name1-[(4-chlorophenyl)methyl]-5-(3,5-difluorophenyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2ccc(Cl)cc2)c1-c1cc(F)cc(F)c1
InChIInChI=1S/C16H10ClF2N3O2/c17-11-3-1-9(2-4-11)8-22-15(14(16(23)24)20-21-22)10-5-12(18)7-13(19)6-10/h1-7H,8H2,(H,23,24)
InChIKeyWLHQKAACUDTHLF-UHFFFAOYSA-N
XLogP3.62
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.72
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-5-(3,5-difluorophenyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-5-(3,5-difluorophenyl)triazole-4-carboxylic acid (CID 56769224) is 1-[(4-chlorophenyl)methyl]-5-(3,5-difluorophenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-5-(3,5-difluorophenyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-5-(3,5-difluorophenyl)triazole-4-carboxylic acid is O=C(O)c1nnn(Cc2ccc(Cl)cc2)c1-c1cc(F)cc(F)c1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-5-(3,5-difluorophenyl)triazole-4-carboxylic acid?
The InChIKey is WLHQKAACUDTHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF2N3O2/c17-11-3-1-9(2-4-11)8-22-15(14(16(23)24)20-21-22)10-5-12(18)7-13(19)6-10/h1-7H,8H2,(H,23,24).
What are the key properties of 1-[(4-chlorophenyl)methyl]-5-(3,5-difluorophenyl)triazole-4-carboxylic acid?
1-[(4-chlorophenyl)methyl]-5-(3,5-difluorophenyl)triazole-4-carboxylic acid has a molecular weight of 349.72 g/mol, XLogP of 3.62, 4 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-(3,5-difluorophenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 56769224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).