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

C28H28N4O3 — CID 19976284

IUPAC2-[5-[[5-pentyl-3-(2-phenylacetyl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid
SMILESCCCCCc1nc(C(=O)Cc2ccccc2)nn1Cc1ccc(-c2ccccc2C(=O)O)nc1
InChIInChI=1S/C28H28N4O3/c1-2-3-5-14-26-30-27(25(33)17-20-10-6-4-7-11-20)31-32(26)19-21-15-16-24(29-18-21)22-12-8-9-13-23(22)28(34)35/h4,6-13,15-16,18H,2-3,5,14,17,19H2,1H3,(H,34,35)
InChIKeySQUDAIFUYMXUIV-UHFFFAOYSA-N
MW468.56 g/mol
LogP5.24
Rot. Bonds11

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

2-[5-[[5-pentyl-3-(2-phenylacetyl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid (PubChem CID 19976284) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is 2-[5-[[5-pentyl-3-(2-phenylacetyl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-[5-[[5-pentyl-3-(2-phenylacetyl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid
PubChem CID19976284
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Name2-[5-[[5-pentyl-3-(2-phenylacetyl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid
SMILESCCCCCc1nc(C(=O)Cc2ccccc2)nn1Cc1ccc(-c2ccccc2C(=O)O)nc1
InChIInChI=1S/C28H28N4O3/c1-2-3-5-14-26-30-27(25(33)17-20-10-6-4-7-11-20)31-32(26)19-21-15-16-24(29-18-21)22-12-8-9-13-23(22)28(34)35/h4,6-13,15-16,18H,2-3,5,14,17,19H2,1H3,(H,34,35)
InChIKeySQUDAIFUYMXUIV-UHFFFAOYSA-N
XLogP5.24
TPSA97.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 55.24
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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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[5-pentyl-3-(2-phenylacetyl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid?
The IUPAC name of 2-[5-[[5-pentyl-3-(2-phenylacetyl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid (CID 19976284) is 2-[5-[[5-pentyl-3-(2-phenylacetyl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 2-[5-[[5-pentyl-3-(2-phenylacetyl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 2-[5-[[5-pentyl-3-(2-phenylacetyl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid is CCCCCc1nc(C(=O)Cc2ccccc2)nn1Cc1ccc(-c2ccccc2C(=O)O)nc1.
What is the InChIKey of 2-[5-[[5-pentyl-3-(2-phenylacetyl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid?
The InChIKey is SQUDAIFUYMXUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-2-3-5-14-26-30-27(25(33)17-20-10-6-4-7-11-20)31-32(26)19-21-15-16-24(29-18-21)22-12-8-9-13-23(22)28(34)35/h4,6-13,15-16,18H,2-3,5,14,17,19H2,1H3,(H,34,35).
What are the key properties of 2-[5-[[5-pentyl-3-(2-phenylacetyl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid?
2-[5-[[5-pentyl-3-(2-phenylacetyl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid has a molecular weight of 468.56 g/mol, XLogP of 5.24, 11 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-(2-phenylacetyl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 19976284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).