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

C23H28N4O2 — CID 19976377

IUPAC2-[5-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid
SMILESCCCCc1nc(CCCC)n(Cc2ccc(-c3ccccc3C(=O)O)nc2)n1
InChIInChI=1S/C23H28N4O2/c1-3-5-11-21-25-22(12-6-4-2)27(26-21)16-17-13-14-20(24-15-17)18-9-7-8-10-19(18)23(28)29/h7-10,13-15H,3-6,11-12,16H2,1-2H3,(H,28,29)
InChIKeyVJXGCHBCXVNRCZ-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.77
Rot. Bonds10

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

2-[5-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid (PubChem CID 19976377) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 2-[5-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-[5-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid
PubChem CID19976377
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name2-[5-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid
SMILESCCCCc1nc(CCCC)n(Cc2ccc(-c3ccccc3C(=O)O)nc2)n1
InChIInChI=1S/C23H28N4O2/c1-3-5-11-21-25-22(12-6-4-2)27(26-21)16-17-13-14-20(24-15-17)18-9-7-8-10-19(18)23(28)29/h7-10,13-15H,3-6,11-12,16H2,1-2H3,(H,28,29)
InChIKeyVJXGCHBCXVNRCZ-UHFFFAOYSA-N
XLogP4.77
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid?
The IUPAC name of 2-[5-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid (CID 19976377) is 2-[5-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 2-[5-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 2-[5-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid is CCCCc1nc(CCCC)n(Cc2ccc(-c3ccccc3C(=O)O)nc2)n1.
What is the InChIKey of 2-[5-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid?
The InChIKey is VJXGCHBCXVNRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-3-5-11-21-25-22(12-6-4-2)27(26-21)16-17-13-14-20(24-15-17)18-9-7-8-10-19(18)23(28)29/h7-10,13-15H,3-6,11-12,16H2,1-2H3,(H,28,29).
What are the key properties of 2-[5-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid?
2-[5-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid has a molecular weight of 392.50 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 19976377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).