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

C22H26N4O2 — CID 18701211

IUPAC2-[4-[(5-butyl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid
SMILESCCCCc1nc(Cc2ccc(-c3ncccc3C(=O)O)cc2)n(CCC)n1
InChIInChI=1S/C22H26N4O2/c1-3-5-8-19-24-20(26(25-19)14-4-2)15-16-9-11-17(12-10-16)21-18(22(27)28)7-6-13-23-21/h6-7,9-13H,3-5,8,14-15H2,1-2H3,(H,27,28)
InChIKeyDAFGQOPSZBNMAQ-UHFFFAOYSA-N
MW378.48 g/mol
LogP4.38
Rot. Bonds9

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

2-[4-[(5-butyl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid (PubChem CID 18701211) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-[4-[(5-butyl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(5-butyl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid
PubChem CID18701211
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name2-[4-[(5-butyl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid
SMILESCCCCc1nc(Cc2ccc(-c3ncccc3C(=O)O)cc2)n(CCC)n1
InChIInChI=1S/C22H26N4O2/c1-3-5-8-19-24-20(26(25-19)14-4-2)15-16-9-11-17(12-10-16)21-18(22(27)28)7-6-13-23-21/h6-7,9-13H,3-5,8,14-15H2,1-2H3,(H,27,28)
InChIKeyDAFGQOPSZBNMAQ-UHFFFAOYSA-N
XLogP4.38
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-butyl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[4-[(5-butyl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid (CID 18701211) is 2-[4-[(5-butyl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-[(5-butyl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-[(5-butyl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid is CCCCc1nc(Cc2ccc(-c3ncccc3C(=O)O)cc2)n(CCC)n1.
What is the InChIKey of 2-[4-[(5-butyl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid?
The InChIKey is DAFGQOPSZBNMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-3-5-8-19-24-20(26(25-19)14-4-2)15-16-9-11-17(12-10-16)21-18(22(27)28)7-6-13-23-21/h6-7,9-13H,3-5,8,14-15H2,1-2H3,(H,27,28).
What are the key properties of 2-[4-[(5-butyl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid?
2-[4-[(5-butyl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid has a molecular weight of 378.48 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-butyl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 18701211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).