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

C24H28N4O3 — CID 18701404

IUPAC3-[4-[(5-butanoyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-4-carboxylic acid
SMILESCCCCCn1nc(C(=O)CCC)nc1Cc1ccc(-c2cnccc2C(=O)O)cc1
InChIInChI=1S/C24H28N4O3/c1-3-5-6-14-28-22(26-23(27-28)21(29)7-4-2)15-17-8-10-18(11-9-17)20-16-25-13-12-19(20)24(30)31/h8-13,16H,3-7,14-15H2,1-2H3,(H,30,31)
InChIKeyPXBDMNKSOVSJOP-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.80
Rot. Bonds11

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

3-[4-[(5-butanoyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-4-carboxylic acid (PubChem CID 18701404) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 3-[4-[(5-butanoyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[4-[(5-butanoyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-4-carboxylic acid
PubChem CID18701404
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name3-[4-[(5-butanoyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-4-carboxylic acid
SMILESCCCCCn1nc(C(=O)CCC)nc1Cc1ccc(-c2cnccc2C(=O)O)cc1
InChIInChI=1S/C24H28N4O3/c1-3-5-6-14-28-22(26-23(27-28)21(29)7-4-2)15-17-8-10-18(11-9-17)20-16-25-13-12-19(20)24(30)31/h8-13,16H,3-7,14-15H2,1-2H3,(H,30,31)
InChIKeyPXBDMNKSOVSJOP-UHFFFAOYSA-N
XLogP4.80
TPSA97.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-butanoyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-4-carboxylic acid?
The IUPAC name of 3-[4-[(5-butanoyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-4-carboxylic acid (CID 18701404) is 3-[4-[(5-butanoyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[4-[(5-butanoyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[4-[(5-butanoyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-4-carboxylic acid is CCCCCn1nc(C(=O)CCC)nc1Cc1ccc(-c2cnccc2C(=O)O)cc1.
What is the InChIKey of 3-[4-[(5-butanoyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-4-carboxylic acid?
The InChIKey is PXBDMNKSOVSJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-3-5-6-14-28-22(26-23(27-28)21(29)7-4-2)15-17-8-10-18(11-9-17)20-16-25-13-12-19(20)24(30)31/h8-13,16H,3-7,14-15H2,1-2H3,(H,30,31).
What are the key properties of 3-[4-[(5-butanoyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-4-carboxylic acid?
3-[4-[(5-butanoyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-4-carboxylic acid has a molecular weight of 420.51 g/mol, XLogP of 4.80, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-butanoyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 18701404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).