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

C23H26F2N4O2 — CID 19383194

IUPAC3-[4-[[2-butyl-5-(2,4-difluorobutyl)-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid
SMILESCCCCn1nc(CC(F)CCF)nc1Cc1ccc(-c2cnccc2C(=O)O)cc1
InChIInChI=1S/C23H26F2N4O2/c1-2-3-12-29-22(27-21(28-29)14-18(25)8-10-24)13-16-4-6-17(7-5-16)20-15-26-11-9-19(20)23(30)31/h4-7,9,11,15,18H,2-3,8,10,12-14H2,1H3,(H,30,31)
InChIKeyBPTDCLHNFJZBIM-UHFFFAOYSA-N
MW428.48 g/mol
LogP4.67
Rot. Bonds11

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

3-[4-[[2-butyl-5-(2,4-difluorobutyl)-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid (PubChem CID 19383194) has the molecular formula C23H26F2N4O2 and a molecular weight of 428.48 g/mol. Its IUPAC name is 3-[4-[[2-butyl-5-(2,4-difluorobutyl)-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[4-[[2-butyl-5-(2,4-difluorobutyl)-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid
PubChem CID19383194
Molecular FormulaC23H26F2N4O2
Molecular Weight428.48 g/mol
Exact Mass428.20
IUPAC Name3-[4-[[2-butyl-5-(2,4-difluorobutyl)-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid
SMILESCCCCn1nc(CC(F)CCF)nc1Cc1ccc(-c2cnccc2C(=O)O)cc1
InChIInChI=1S/C23H26F2N4O2/c1-2-3-12-29-22(27-21(28-29)14-18(25)8-10-24)13-16-4-6-17(7-5-16)20-15-26-11-9-19(20)23(30)31/h4-7,9,11,15,18H,2-3,8,10,12-14H2,1H3,(H,30,31)
InChIKeyBPTDCLHNFJZBIM-UHFFFAOYSA-N
XLogP4.67
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-butyl-5-(2,4-difluorobutyl)-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid?
The IUPAC name of 3-[4-[[2-butyl-5-(2,4-difluorobutyl)-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid (CID 19383194) is 3-[4-[[2-butyl-5-(2,4-difluorobutyl)-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[4-[[2-butyl-5-(2,4-difluorobutyl)-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[4-[[2-butyl-5-(2,4-difluorobutyl)-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid is CCCCn1nc(CC(F)CCF)nc1Cc1ccc(-c2cnccc2C(=O)O)cc1.
What is the InChIKey of 3-[4-[[2-butyl-5-(2,4-difluorobutyl)-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid?
The InChIKey is BPTDCLHNFJZBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O2/c1-2-3-12-29-22(27-21(28-29)14-18(25)8-10-24)13-16-4-6-17(7-5-16)20-15-26-11-9-19(20)23(30)31/h4-7,9,11,15,18H,2-3,8,10,12-14H2,1H3,(H,30,31).
What are the key properties of 3-[4-[[2-butyl-5-(2,4-difluorobutyl)-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid?
3-[4-[[2-butyl-5-(2,4-difluorobutyl)-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid has a molecular weight of 428.48 g/mol, XLogP of 4.67, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-butyl-5-(2,4-difluorobutyl)-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 19383194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).