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

C22H24F2N4O2 — CID 18701317

IUPAC3-[4-[[5-(1,1-difluorobutyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-2-carboxylic acid
SMILESCCCn1nc(C(F)(F)CCC)nc1Cc1ccc(-c2cccnc2C(=O)O)cc1
InChIInChI=1S/C22H24F2N4O2/c1-3-11-22(23,24)21-26-18(28(27-21)13-4-2)14-15-7-9-16(10-8-15)17-6-5-12-25-19(17)20(29)30/h5-10,12H,3-4,11,13-14H2,1-2H3,(H,29,30)
InChIKeyHTXZSZPEJDBIFQ-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.93
Rot. Bonds9

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

3-[4-[[5-(1,1-difluorobutyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-2-carboxylic acid (PubChem CID 18701317) has the molecular formula C22H24F2N4O2 and a molecular weight of 414.46 g/mol. Its IUPAC name is 3-[4-[[5-(1,1-difluorobutyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-[[5-(1,1-difluorobutyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-2-carboxylic acid
PubChem CID18701317
Molecular FormulaC22H24F2N4O2
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name3-[4-[[5-(1,1-difluorobutyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-2-carboxylic acid
SMILESCCCn1nc(C(F)(F)CCC)nc1Cc1ccc(-c2cccnc2C(=O)O)cc1
InChIInChI=1S/C22H24F2N4O2/c1-3-11-22(23,24)21-26-18(28(27-21)13-4-2)14-15-7-9-16(10-8-15)17-6-5-12-25-19(17)20(29)30/h5-10,12H,3-4,11,13-14H2,1-2H3,(H,29,30)
InChIKeyHTXZSZPEJDBIFQ-UHFFFAOYSA-N
XLogP4.93
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-(1,1-difluorobutyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-2-carboxylic acid?
The IUPAC name of 3-[4-[[5-(1,1-difluorobutyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-2-carboxylic acid (CID 18701317) is 3-[4-[[5-(1,1-difluorobutyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[4-[[5-(1,1-difluorobutyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[4-[[5-(1,1-difluorobutyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-2-carboxylic acid is CCCn1nc(C(F)(F)CCC)nc1Cc1ccc(-c2cccnc2C(=O)O)cc1.
What is the InChIKey of 3-[4-[[5-(1,1-difluorobutyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-2-carboxylic acid?
The InChIKey is HTXZSZPEJDBIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O2/c1-3-11-22(23,24)21-26-18(28(27-21)13-4-2)14-15-7-9-16(10-8-15)17-6-5-12-25-19(17)20(29)30/h5-10,12H,3-4,11,13-14H2,1-2H3,(H,29,30).
What are the key properties of 3-[4-[[5-(1,1-difluorobutyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-2-carboxylic acid?
3-[4-[[5-(1,1-difluorobutyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-2-carboxylic acid has a molecular weight of 414.46 g/mol, XLogP of 4.93, 9 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-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 18701317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).