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

C26H24N4O3 — CID 18700980

IUPAC2-[5-[[5-(2-phenylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid
SMILESCCCn1nc(C(=O)Cc2ccccc2)nc1Cc1ccc(-c2ccccc2C(=O)O)nc1
InChIInChI=1S/C26H24N4O3/c1-2-14-30-24(28-25(29-30)23(31)15-18-8-4-3-5-9-18)16-19-12-13-22(27-17-19)20-10-6-7-11-21(20)26(32)33/h3-13,17H,2,14-16H2,1H3,(H,32,33)
InChIKeyCLIIENYGXOQDAV-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.46
Rot. Bonds9

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

2-[5-[[5-(2-phenylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid (PubChem CID 18700980) has the molecular formula C26H24N4O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-[5-[[5-(2-phenylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-[5-[[5-(2-phenylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid
PubChem CID18700980
Molecular FormulaC26H24N4O3
Molecular Weight440.50 g/mol
Exact Mass440.18
IUPAC Name2-[5-[[5-(2-phenylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid
SMILESCCCn1nc(C(=O)Cc2ccccc2)nc1Cc1ccc(-c2ccccc2C(=O)O)nc1
InChIInChI=1S/C26H24N4O3/c1-2-14-30-24(28-25(29-30)23(31)15-18-8-4-3-5-9-18)16-19-12-13-22(27-17-19)20-10-6-7-11-21(20)26(32)33/h3-13,17H,2,14-16H2,1H3,(H,32,33)
InChIKeyCLIIENYGXOQDAV-UHFFFAOYSA-N
XLogP4.46
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 ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[5-(2-phenylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid?
The IUPAC name of 2-[5-[[5-(2-phenylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid (CID 18700980) is 2-[5-[[5-(2-phenylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 2-[5-[[5-(2-phenylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 2-[5-[[5-(2-phenylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid is CCCn1nc(C(=O)Cc2ccccc2)nc1Cc1ccc(-c2ccccc2C(=O)O)nc1.
What is the InChIKey of 2-[5-[[5-(2-phenylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid?
The InChIKey is CLIIENYGXOQDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3/c1-2-14-30-24(28-25(29-30)23(31)15-18-8-4-3-5-9-18)16-19-12-13-22(27-17-19)20-10-6-7-11-21(20)26(32)33/h3-13,17H,2,14-16H2,1H3,(H,32,33).
What are the key properties of 2-[5-[[5-(2-phenylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid?
2-[5-[[5-(2-phenylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid has a molecular weight of 440.50 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[5-(2-phenylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 18700980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).