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

C27H26N4O3 — CID 19976514

IUPAC2-[5-[(3-benzoyl-5-pentyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid
SMILESCCCCCc1nc(C(=O)c2ccccc2)nn1Cc1ccc(-c2ccccc2C(=O)O)nc1
InChIInChI=1S/C27H26N4O3/c1-2-3-5-14-24-29-26(25(32)20-10-6-4-7-11-20)30-31(24)18-19-15-16-23(28-17-19)21-12-8-9-13-22(21)27(33)34/h4,6-13,15-17H,2-3,5,14,18H2,1H3,(H,33,34)
InChIKeyNIICVBTXUKRXLD-UHFFFAOYSA-N
MW454.53 g/mol
LogP5.05
Rot. Bonds10

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

2-[5-[(3-benzoyl-5-pentyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid (PubChem CID 19976514) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-[5-[(3-benzoyl-5-pentyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-[5-[(3-benzoyl-5-pentyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid
PubChem CID19976514
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name2-[5-[(3-benzoyl-5-pentyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid
SMILESCCCCCc1nc(C(=O)c2ccccc2)nn1Cc1ccc(-c2ccccc2C(=O)O)nc1
InChIInChI=1S/C27H26N4O3/c1-2-3-5-14-24-29-26(25(32)20-10-6-4-7-11-20)30-31(24)18-19-15-16-23(28-17-19)21-12-8-9-13-22(21)27(33)34/h4,6-13,15-17H,2-3,5,14,18H2,1H3,(H,33,34)
InChIKeyNIICVBTXUKRXLD-UHFFFAOYSA-N
XLogP5.05
TPSA97.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.05
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-[(3-benzoyl-5-pentyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid?
The IUPAC name of 2-[5-[(3-benzoyl-5-pentyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid (CID 19976514) is 2-[5-[(3-benzoyl-5-pentyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 2-[5-[(3-benzoyl-5-pentyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 2-[5-[(3-benzoyl-5-pentyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid is CCCCCc1nc(C(=O)c2ccccc2)nn1Cc1ccc(-c2ccccc2C(=O)O)nc1.
What is the InChIKey of 2-[5-[(3-benzoyl-5-pentyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid?
The InChIKey is NIICVBTXUKRXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-2-3-5-14-24-29-26(25(32)20-10-6-4-7-11-20)30-31(24)18-19-15-16-23(28-17-19)21-12-8-9-13-22(21)27(33)34/h4,6-13,15-17H,2-3,5,14,18H2,1H3,(H,33,34).
What are the key properties of 2-[5-[(3-benzoyl-5-pentyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid?
2-[5-[(3-benzoyl-5-pentyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid has a molecular weight of 454.53 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3-benzoyl-5-pentyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 19976514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).