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

C26H24N4O3 — CID 18700851

IUPAC2-[5-[(5-benzoyl-2-butyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid
SMILESCCCCn1nc(C(=O)c2ccccc2)nc1Cc1ccc(-c2ccccc2C(=O)O)nc1
InChIInChI=1S/C26H24N4O3/c1-2-3-15-30-23(28-25(29-30)24(31)19-9-5-4-6-10-19)16-18-13-14-22(27-17-18)20-11-7-8-12-21(20)26(32)33/h4-14,17H,2-3,15-16H2,1H3,(H,32,33)
InChIKeyAIJSVQBMJNQOCK-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.66
Rot. Bonds9

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

2-[5-[(5-benzoyl-2-butyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid (PubChem CID 18700851) has the molecular formula C26H24N4O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-[5-[(5-benzoyl-2-butyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-[5-[(5-benzoyl-2-butyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid
PubChem CID18700851
Molecular FormulaC26H24N4O3
Molecular Weight440.50 g/mol
Exact Mass440.18
IUPAC Name2-[5-[(5-benzoyl-2-butyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid
SMILESCCCCn1nc(C(=O)c2ccccc2)nc1Cc1ccc(-c2ccccc2C(=O)O)nc1
InChIInChI=1S/C26H24N4O3/c1-2-3-15-30-23(28-25(29-30)24(31)19-9-5-4-6-10-19)16-18-13-14-22(27-17-18)20-11-7-8-12-21(20)26(32)33/h4-14,17H,2-3,15-16H2,1H3,(H,32,33)
InChIKeyAIJSVQBMJNQOCK-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

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Related Compounds

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CID 15657977
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CID 2535053
CID 2535053
CID 16367113
CID 16367113
CID 71600114
CID 71600114
CID 71600249
CID 71600249
CID 71600250
CID 71600250
CID 71600254
CID 71600254
CID 71600401
CID 71600401
CID 71600676
CID 71600676

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5-benzoyl-2-butyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid?
The IUPAC name of 2-[5-[(5-benzoyl-2-butyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid (CID 18700851) is 2-[5-[(5-benzoyl-2-butyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 2-[5-[(5-benzoyl-2-butyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 2-[5-[(5-benzoyl-2-butyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid is CCCCn1nc(C(=O)c2ccccc2)nc1Cc1ccc(-c2ccccc2C(=O)O)nc1.
What is the InChIKey of 2-[5-[(5-benzoyl-2-butyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid?
The InChIKey is AIJSVQBMJNQOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3/c1-2-3-15-30-23(28-25(29-30)24(31)19-9-5-4-6-10-19)16-18-13-14-22(27-17-18)20-11-7-8-12-21(20)26(32)33/h4-14,17H,2-3,15-16H2,1H3,(H,32,33).
What are the key properties of 2-[5-[(5-benzoyl-2-butyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid?
2-[5-[(5-benzoyl-2-butyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic 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 2-[5-[(5-benzoyl-2-butyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 18700851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).