2-[5-[(5-pentyl-3-propanoyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid

C23H26N4O3 — CID 19976451

IUPAC2-[5-[(5-pentyl-3-propanoyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid
SMILESCCCCCc1nc(C(=O)CC)nn1Cc1ccc(-c2ccccc2C(=O)O)nc1
InChIInChI=1S/C23H26N4O3/c1-3-5-6-11-21-25-22(20(28)4-2)26-27(21)15-16-12-13-19(24-14-16)17-9-7-8-10-18(17)23(29)30/h7-10,12-14H,3-6,11,15H2,1-2H3,(H,29,30)
InChIKeyJEFJCXBIKCSEKI-UHFFFAOYSA-N
MW406.49 g/mol
LogP4.41
Rot. Bonds10

About 2-[5-[(5-pentyl-3-propanoyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid

2-[5-[(5-pentyl-3-propanoyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid (PubChem CID 19976451) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-[5-[(5-pentyl-3-propanoyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-[5-[(5-pentyl-3-propanoyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid
PubChem CID19976451
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name2-[5-[(5-pentyl-3-propanoyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid
SMILESCCCCCc1nc(C(=O)CC)nn1Cc1ccc(-c2ccccc2C(=O)O)nc1
InChIInChI=1S/C23H26N4O3/c1-3-5-6-11-21-25-22(20(28)4-2)26-27(21)15-16-12-13-19(24-14-16)17-9-7-8-10-18(17)23(29)30/h7-10,12-14H,3-6,11,15H2,1-2H3,(H,29,30)
InChIKeyJEFJCXBIKCSEKI-UHFFFAOYSA-N
XLogP4.41
TPSA97.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.41
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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Related Compounds

2-[5-[(5-butyl-3-pentyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid
CID 19976191
2-[5-[(3-tert-butyl-5-pentyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid
CID 19976804
2-[5-[[3-(1,1-dimethoxybutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid
CID 19976236
2-[5-[(3-cyclohexyl-5-pentyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid
CID 19976708
2-[5-[[5-butyl-3-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid
CID 19976287
2-[5-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid
CID 19976591
2-[5-[[2-butyl-5-(2-phenylacetyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 18701227
2-[5-[[3-(2-methylpropyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid
CID 19976293
2-[4-[(2-hexyl-5-propanoyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid
CID 19750776
2-[5-[(2-butyl-5-pentyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid
CID 18701116
2-[6-[(3-pentanoyl-5-propyl-1,2,4-triazol-1-yl)methyl]-3-pyridinyl]benzoic acid
CID 19976338
2-[5-[(2,5-dibutyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid
CID 18700537

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5-pentyl-3-propanoyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid?
The IUPAC name of 2-[5-[(5-pentyl-3-propanoyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid (CID 19976451) is 2-[5-[(5-pentyl-3-propanoyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 2-[5-[(5-pentyl-3-propanoyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 2-[5-[(5-pentyl-3-propanoyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid is CCCCCc1nc(C(=O)CC)nn1Cc1ccc(-c2ccccc2C(=O)O)nc1.
What is the InChIKey of 2-[5-[(5-pentyl-3-propanoyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid?
The InChIKey is JEFJCXBIKCSEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-3-5-6-11-21-25-22(20(28)4-2)26-27(21)15-16-12-13-19(24-14-16)17-9-7-8-10-18(17)23(29)30/h7-10,12-14H,3-6,11,15H2,1-2H3,(H,29,30).
What are the key properties of 2-[5-[(5-pentyl-3-propanoyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid?
2-[5-[(5-pentyl-3-propanoyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid has a molecular weight of 406.49 g/mol, XLogP of 4.41, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(5-pentyl-3-propanoyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 19976451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).