6-[5-ethyl-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(4-phenylbutyl)pyridine-2-carboxamide

C27H29N5O2 — CID 141473843

IUPAC6-[5-ethyl-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(4-phenylbutyl)pyridine-2-carboxamide
SMILESCCc1nc(-c2cccc(C(=O)NCCCCc3ccccc3)n2)n(-c2ccc(OC)cc2)n1
InChIInChI=1S/C27H29N5O2/c1-3-25-30-26(32(31-25)21-15-17-22(34-2)18-16-21)23-13-9-14-24(29-23)27(33)28-19-8-7-12-20-10-5-4-6-11-20/h4-6,9-11,13-18H,3,7-8,12,19H2,1-2H3,(H,28,33)
InChIKeyZTSRVOGWSPEYTD-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.65
Rot. Bonds10

About 6-[5-ethyl-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(4-phenylbutyl)pyridine-2-carboxamide

6-[5-ethyl-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(4-phenylbutyl)pyridine-2-carboxamide (PubChem CID 141473843) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 6-[5-ethyl-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(4-phenylbutyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[5-ethyl-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(4-phenylbutyl)pyridine-2-carboxamide
PubChem CID141473843
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name6-[5-ethyl-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(4-phenylbutyl)pyridine-2-carboxamide
SMILESCCc1nc(-c2cccc(C(=O)NCCCCc3ccccc3)n2)n(-c2ccc(OC)cc2)n1
InChIInChI=1S/C27H29N5O2/c1-3-25-30-26(32(31-25)21-15-17-22(34-2)18-16-21)23-13-9-14-24(29-23)27(33)28-19-8-7-12-20-10-5-4-6-11-20/h4-6,9-11,13-18H,3,7-8,12,19H2,1-2H3,(H,28,33)
InChIKeyZTSRVOGWSPEYTD-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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Related Compounds

(2S)-3-cyclohexyl-2-({4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl}formamido)-N-{2-[(4-methoxyphenyl)amino]ethyl}propanamide
CID 23648340
4-(4-(3-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)ureido)phenoxy)-N-methylpicolinamide
CID 11947957
trans-4-((5-(2-(3-methoxybenzylcarbamoyl)-6-methylpyridin-4-yl)-2H-tetrazol-2-yl)methyl)cyclohexanecarboxylic acid
CID 46225509
4-[2-[[4-(methanesulfonamido)cyclohexyl]methyl]tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide
CID 70267879
Pyrazole scaffold, 20
CID 25218471
4-((5-(2-(3-methoxybenzylcarbamoyl)-6-methylpyridin-4-yl)-2H-tetrazol-2-yl)methyl)benzoic acid
CID 46225476
N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 2512205
2-(4-methoxyphenyl)-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide
CID 7532425
[2-Methoxy-6-(5-methyl-[1,3,4]oxadiazol-2-yl)-pyrimidin-4-yl]-[2-(4-methoxy-phenyl)-ethyl]-amine
CID 11501025
N-[(3-methoxyphenyl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide
CID 11567821
N-[(2-Methoxyphenyl)methyl]-4-({[1,2,3,4]tetrazolo[1,5-A]quinoxalin-4-YL}amino)benzamide
CID 15990023
5-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one
CID 57396778

Frequently Asked Questions

What is the IUPAC name of 6-[5-ethyl-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(4-phenylbutyl)pyridine-2-carboxamide?
The IUPAC name of 6-[5-ethyl-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(4-phenylbutyl)pyridine-2-carboxamide (CID 141473843) is 6-[5-ethyl-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(4-phenylbutyl)pyridine-2-carboxamide.
What is the SMILES notation for 6-[5-ethyl-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(4-phenylbutyl)pyridine-2-carboxamide?
The canonical SMILES for 6-[5-ethyl-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(4-phenylbutyl)pyridine-2-carboxamide is CCc1nc(-c2cccc(C(=O)NCCCCc3ccccc3)n2)n(-c2ccc(OC)cc2)n1.
What is the InChIKey of 6-[5-ethyl-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(4-phenylbutyl)pyridine-2-carboxamide?
The InChIKey is ZTSRVOGWSPEYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-3-25-30-26(32(31-25)21-15-17-22(34-2)18-16-21)23-13-9-14-24(29-23)27(33)28-19-8-7-12-20-10-5-4-6-11-20/h4-6,9-11,13-18H,3,7-8,12,19H2,1-2H3,(H,28,33).
What are the key properties of 6-[5-ethyl-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(4-phenylbutyl)pyridine-2-carboxamide?
6-[5-ethyl-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(4-phenylbutyl)pyridine-2-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 6-[5-ethyl-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(4-phenylbutyl)pyridine-2-carboxamide is sourced from PubChem (CID 141473843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).