5-[3-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)pyridine-3-carboxamide

C27H29N5O2 — CID 155523270

IUPAC5-[3-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)pyridine-3-carboxamide
SMILESCCc1nc(-c2ccc(OC)cc2)n(-c2cncc(C(=O)NCCCCc3ccccc3)c2)n1
InChIInChI=1S/C27H29N5O2/c1-3-25-30-26(21-12-14-24(34-2)15-13-21)32(31-25)23-17-22(18-28-19-23)27(33)29-16-8-7-11-20-9-5-4-6-10-20/h4-6,9-10,12-15,17-19H,3,7-8,11,16H2,1-2H3,(H,29,33)
InChIKeyFPCQTBXIEZEASG-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.65
Rot. Bonds10

About 5-[3-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)pyridine-3-carboxamide

5-[3-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)pyridine-3-carboxamide (PubChem CID 155523270) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 5-[3-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[3-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)pyridine-3-carboxamide
PubChem CID155523270
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name5-[3-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)pyridine-3-carboxamide
SMILESCCc1nc(-c2ccc(OC)cc2)n(-c2cncc(C(=O)NCCCCc3ccccc3)c2)n1
InChIInChI=1S/C27H29N5O2/c1-3-25-30-26(21-12-14-24(34-2)15-13-21)32(31-25)23-17-22(18-28-19-23)27(33)29-16-8-7-11-20-9-5-4-6-10-20/h4-6,9-10,12-15,17-19H,3,7-8,11,16H2,1-2H3,(H,29,33)
InChIKeyFPCQTBXIEZEASG-UHFFFAOYSA-N
XLogP4.65
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.65
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 5-[3-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)pyridine-3-carboxamide?
The IUPAC name of 5-[3-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)pyridine-3-carboxamide (CID 155523270) is 5-[3-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)pyridine-3-carboxamide.
What is the SMILES notation for 5-[3-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)pyridine-3-carboxamide?
The canonical SMILES for 5-[3-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)pyridine-3-carboxamide is CCc1nc(-c2ccc(OC)cc2)n(-c2cncc(C(=O)NCCCCc3ccccc3)c2)n1.
What is the InChIKey of 5-[3-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)pyridine-3-carboxamide?
The InChIKey is FPCQTBXIEZEASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-3-25-30-26(21-12-14-24(34-2)15-13-21)32(31-25)23-17-22(18-28-19-23)27(33)29-16-8-7-11-20-9-5-4-6-10-20/h4-6,9-10,12-15,17-19H,3,7-8,11,16H2,1-2H3,(H,29,33).
What are the key properties of 5-[3-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)pyridine-3-carboxamide?
5-[3-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)pyridine-3-carboxamide has a molecular weight of 455.56 g/mol, XLogP of 4.65, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)pyridine-3-carboxamide is sourced from PubChem (CID 155523270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).