1-[4-chloro-3-(trifluoromethyl)phenyl]-5-pyridin-4-yltriazole-4-carboxylic acid

C15H8ClF3N4O2 — CID 53335515

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-5-pyridin-4-yltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2ccc(Cl)c(C(F)(F)F)c2)c1-c1ccncc1
InChIInChI=1S/C15H8ClF3N4O2/c16-11-2-1-9(7-10(11)15(17,18)19)23-13(8-3-5-20-6-4-8)12(14(24)25)21-22-23/h1-7H,(H,24,25)
InChIKeyUTUQZGIBIZHSLL-UHFFFAOYSA-N
MW368.70 g/mol
LogP3.70
Rot. Bonds3

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-5-pyridin-4-yltriazole-4-carboxylic acid

1-[4-chloro-3-(trifluoromethyl)phenyl]-5-pyridin-4-yltriazole-4-carboxylic acid (PubChem CID 53335515) has the molecular formula C15H8ClF3N4O2 and a molecular weight of 368.70 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-5-pyridin-4-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-5-pyridin-4-yltriazole-4-carboxylic acid
PubChem CID53335515
Molecular FormulaC15H8ClF3N4O2
Molecular Weight368.70 g/mol
Exact Mass368.03
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-5-pyridin-4-yltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2ccc(Cl)c(C(F)(F)F)c2)c1-c1ccncc1
InChIInChI=1S/C15H8ClF3N4O2/c16-11-2-1-9(7-10(11)15(17,18)19)23-13(8-3-5-20-6-4-8)12(14(24)25)21-22-23/h1-7H,(H,24,25)
InChIKeyUTUQZGIBIZHSLL-UHFFFAOYSA-N
XLogP3.70
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.70
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-5-pyridin-4-yltriazole-4-carboxylic acid?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-5-pyridin-4-yltriazole-4-carboxylic acid (CID 53335515) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-5-pyridin-4-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-5-pyridin-4-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-5-pyridin-4-yltriazole-4-carboxylic acid is O=C(O)c1nnn(-c2ccc(Cl)c(C(F)(F)F)c2)c1-c1ccncc1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-5-pyridin-4-yltriazole-4-carboxylic acid?
The InChIKey is UTUQZGIBIZHSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF3N4O2/c16-11-2-1-9(7-10(11)15(17,18)19)23-13(8-3-5-20-6-4-8)12(14(24)25)21-22-23/h1-7H,(H,24,25).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-5-pyridin-4-yltriazole-4-carboxylic acid?
1-[4-chloro-3-(trifluoromethyl)phenyl]-5-pyridin-4-yltriazole-4-carboxylic acid has a molecular weight of 368.70 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-5-pyridin-4-yltriazole-4-carboxylic acid is sourced from PubChem (CID 53335515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).