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

C26H24N4O3 — CID 18701407

IUPAC4-[4-[(5-benzoyl-2-butyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid
SMILESCCCCn1nc(C(=O)c2ccccc2)nc1Cc1ccc(-c2ccncc2C(=O)O)cc1
InChIInChI=1S/C26H24N4O3/c1-2-3-15-30-23(28-25(29-30)24(31)20-7-5-4-6-8-20)16-18-9-11-19(12-10-18)21-13-14-27-17-22(21)26(32)33/h4-14,17H,2-3,15-16H2,1H3,(H,32,33)
InChIKeyHGXMWVBZIQAVQQ-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.66
Rot. Bonds9

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

4-[4-[(5-benzoyl-2-butyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid (PubChem CID 18701407) has the molecular formula C26H24N4O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is 4-[4-[(5-benzoyl-2-butyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(5-benzoyl-2-butyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid
PubChem CID18701407
Molecular FormulaC26H24N4O3
Molecular Weight440.50 g/mol
Exact Mass440.18
IUPAC Name4-[4-[(5-benzoyl-2-butyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid
SMILESCCCCn1nc(C(=O)c2ccccc2)nc1Cc1ccc(-c2ccncc2C(=O)O)cc1
InChIInChI=1S/C26H24N4O3/c1-2-3-15-30-23(28-25(29-30)24(31)20-7-5-4-6-8-20)16-18-9-11-19(12-10-18)21-13-14-27-17-22(21)26(32)33/h4-14,17H,2-3,15-16H2,1H3,(H,32,33)
InChIKeyHGXMWVBZIQAVQQ-UHFFFAOYSA-N
XLogP4.66
TPSA97.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-[(5-benzoyl-2-butyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

4-[4-[(2-pentyl-5-propanoyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid
CID 18701336
4-[4-[(2-butyl-5-ethyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid
CID 18701122
4-[4-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid
CID 18700848
4-[4-[(5-butyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid
CID 18700787
3-[4-[(2-butyl-5-pentanoyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-4-carboxylic acid
CID 18701281
4-[4-[(2-butyl-5-cyclohexyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid
CID 18700699
3-[4-[(5-butanoyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-4-carboxylic acid
CID 18701404
2-[4-[(2-hexyl-5-propanoyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid
CID 19750776
[1-butyl-5-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]-phenylmethanone
CID 18701046
3-[4-[[2-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid
CID 18701412
1-[1-pentyl-5-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentan-1-one
CID 18700905
2-[4-[[5-(2-phenylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750599

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-benzoyl-2-butyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid?
The IUPAC name of 4-[4-[(5-benzoyl-2-butyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid (CID 18701407) is 4-[4-[(5-benzoyl-2-butyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[4-[(5-benzoyl-2-butyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid?
The canonical SMILES for 4-[4-[(5-benzoyl-2-butyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid is CCCCn1nc(C(=O)c2ccccc2)nc1Cc1ccc(-c2ccncc2C(=O)O)cc1.
What is the InChIKey of 4-[4-[(5-benzoyl-2-butyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid?
The InChIKey is HGXMWVBZIQAVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3/c1-2-3-15-30-23(28-25(29-30)24(31)20-7-5-4-6-8-20)16-18-9-11-19(12-10-18)21-13-14-27-17-22(21)26(32)33/h4-14,17H,2-3,15-16H2,1H3,(H,32,33).
What are the key properties of 4-[4-[(5-benzoyl-2-butyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid?
4-[4-[(5-benzoyl-2-butyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid has a molecular weight of 440.50 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-benzoyl-2-butyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 18701407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).