3-[4-[[5-(1,1-difluorobutyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid

C24H28F2N4O2 — CID 18700695

IUPAC3-[4-[[5-(1,1-difluorobutyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid
SMILESCCCCCn1nc(C(F)(F)CCC)nc1Cc1ccc(-c2cnccc2C(=O)O)cc1
InChIInChI=1S/C24H28F2N4O2/c1-3-5-6-14-30-21(28-23(29-30)24(25,26)12-4-2)15-17-7-9-18(10-8-17)20-16-27-13-11-19(20)22(31)32/h7-11,13,16H,3-6,12,14-15H2,1-2H3,(H,31,32)
InChIKeyBCQBDBJUQKUPBE-UHFFFAOYSA-N
MW442.51 g/mol
LogP5.71
Rot. Bonds11

About 3-[4-[[5-(1,1-difluorobutyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid

3-[4-[[5-(1,1-difluorobutyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid (PubChem CID 18700695) has the molecular formula C24H28F2N4O2 and a molecular weight of 442.51 g/mol. Its IUPAC name is 3-[4-[[5-(1,1-difluorobutyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[4-[[5-(1,1-difluorobutyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid
PubChem CID18700695
Molecular FormulaC24H28F2N4O2
Molecular Weight442.51 g/mol
Exact Mass442.22
IUPAC Name3-[4-[[5-(1,1-difluorobutyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid
SMILESCCCCCn1nc(C(F)(F)CCC)nc1Cc1ccc(-c2cnccc2C(=O)O)cc1
InChIInChI=1S/C24H28F2N4O2/c1-3-5-6-14-30-21(28-23(29-30)24(25,26)12-4-2)15-17-7-9-18(10-8-17)20-16-27-13-11-19(20)22(31)32/h7-11,13,16H,3-6,12,14-15H2,1-2H3,(H,31,32)
InChIKeyBCQBDBJUQKUPBE-UHFFFAOYSA-N
XLogP5.71
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.51
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-(1,1-difluorobutyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid?
The IUPAC name of 3-[4-[[5-(1,1-difluorobutyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid (CID 18700695) is 3-[4-[[5-(1,1-difluorobutyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[4-[[5-(1,1-difluorobutyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[4-[[5-(1,1-difluorobutyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid is CCCCCn1nc(C(F)(F)CCC)nc1Cc1ccc(-c2cnccc2C(=O)O)cc1.
What is the InChIKey of 3-[4-[[5-(1,1-difluorobutyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid?
The InChIKey is BCQBDBJUQKUPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N4O2/c1-3-5-6-14-30-21(28-23(29-30)24(25,26)12-4-2)15-17-7-9-18(10-8-17)20-16-27-13-11-19(20)22(31)32/h7-11,13,16H,3-6,12,14-15H2,1-2H3,(H,31,32).
What are the key properties of 3-[4-[[5-(1,1-difluorobutyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid?
3-[4-[[5-(1,1-difluorobutyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid has a molecular weight of 442.51 g/mol, XLogP of 5.71, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-(1,1-difluorobutyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 18700695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).