1-(3,5-difluorophenyl)-5-pyridin-2-yltriazole-4-carboxylic acid

C14H8F2N4O2 — CID 53193010

IUPAC1-(3,5-difluorophenyl)-5-pyridin-2-yltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2cc(F)cc(F)c2)c1-c1ccccn1
InChIInChI=1S/C14H8F2N4O2/c15-8-5-9(16)7-10(6-8)20-13(11-3-1-2-4-17-11)12(14(21)22)18-19-20/h1-7H,(H,21,22)
InChIKeyRFRBIRKPFUGUKT-UHFFFAOYSA-N
MW302.24 g/mol
LogP2.31
Rot. Bonds3

About 1-(3,5-difluorophenyl)-5-pyridin-2-yltriazole-4-carboxylic acid

1-(3,5-difluorophenyl)-5-pyridin-2-yltriazole-4-carboxylic acid (PubChem CID 53193010) has the molecular formula C14H8F2N4O2 and a molecular weight of 302.24 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-5-pyridin-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-5-pyridin-2-yltriazole-4-carboxylic acid
PubChem CID53193010
Molecular FormulaC14H8F2N4O2
Molecular Weight302.24 g/mol
Exact Mass302.06
IUPAC Name1-(3,5-difluorophenyl)-5-pyridin-2-yltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2cc(F)cc(F)c2)c1-c1ccccn1
InChIInChI=1S/C14H8F2N4O2/c15-8-5-9(16)7-10(6-8)20-13(11-3-1-2-4-17-11)12(14(21)22)18-19-20/h1-7H,(H,21,22)
InChIKeyRFRBIRKPFUGUKT-UHFFFAOYSA-N
XLogP2.31
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-5-pyridin-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-(3,5-difluorophenyl)-5-pyridin-2-yltriazole-4-carboxylic acid (CID 53193010) is 1-(3,5-difluorophenyl)-5-pyridin-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(3,5-difluorophenyl)-5-pyridin-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-(3,5-difluorophenyl)-5-pyridin-2-yltriazole-4-carboxylic acid is O=C(O)c1nnn(-c2cc(F)cc(F)c2)c1-c1ccccn1.
What is the InChIKey of 1-(3,5-difluorophenyl)-5-pyridin-2-yltriazole-4-carboxylic acid?
The InChIKey is RFRBIRKPFUGUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F2N4O2/c15-8-5-9(16)7-10(6-8)20-13(11-3-1-2-4-17-11)12(14(21)22)18-19-20/h1-7H,(H,21,22).
What are the key properties of 1-(3,5-difluorophenyl)-5-pyridin-2-yltriazole-4-carboxylic acid?
1-(3,5-difluorophenyl)-5-pyridin-2-yltriazole-4-carboxylic acid has a molecular weight of 302.24 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-5-pyridin-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 53193010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).