N-[3-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methylbenzamide

C26H26N4O3 — CID 42810017

IUPACN-[3-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methylbenzamide
SMILESCOCCOc1nc(-c2ccccc2C)n(-c2cccc(NC(=O)c3ccc(C)cc3)c2)n1
InChIInChI=1S/C26H26N4O3/c1-18-11-13-20(14-12-18)25(31)27-21-8-6-9-22(17-21)30-24(23-10-5-4-7-19(23)2)28-26(29-30)33-16-15-32-3/h4-14,17H,15-16H2,1-3H3,(H,27,31)
InChIKeyPKNJCFXUHMWKNB-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.83
Rot. Bonds8

About N-[3-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methylbenzamide

N-[3-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methylbenzamide (PubChem CID 42810017) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is N-[3-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methylbenzamide
PubChem CID42810017
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC NameN-[3-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methylbenzamide
SMILESCOCCOc1nc(-c2ccccc2C)n(-c2cccc(NC(=O)c3ccc(C)cc3)c2)n1
InChIInChI=1S/C26H26N4O3/c1-18-11-13-20(14-12-18)25(31)27-21-8-6-9-22(17-21)30-24(23-10-5-4-7-19(23)2)28-26(29-30)33-16-15-32-3/h4-14,17H,15-16H2,1-3H3,(H,27,31)
InChIKeyPKNJCFXUHMWKNB-UHFFFAOYSA-N
XLogP4.83
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.83
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

N-[3-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide
CID 24718282
3,5-dimethoxy-N-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 4049573
N-[3-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 42810019
N-[3-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide
CID 42810027
N-[3-[3-[2-(4-methoxyphenyl)ethoxy]-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-nitrobenzamide
CID 42809870
4-fluoro-N-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-3-methylbenzamide
CID 83276924
2-chloro-N-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]propanamide
CID 4173586
N-[3-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 42810011
N-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide
CID 1029250
3,4-dichloro-N-[4-[3-(2-methoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 3403706
4-tert-butyl-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42778467
N-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 46134133

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methylbenzamide?
The IUPAC name of N-[3-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methylbenzamide (CID 42810017) is N-[3-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methylbenzamide.
What is the SMILES notation for N-[3-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methylbenzamide?
The canonical SMILES for N-[3-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methylbenzamide is COCCOc1nc(-c2ccccc2C)n(-c2cccc(NC(=O)c3ccc(C)cc3)c2)n1.
What is the InChIKey of N-[3-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methylbenzamide?
The InChIKey is PKNJCFXUHMWKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-18-11-13-20(14-12-18)25(31)27-21-8-6-9-22(17-21)30-24(23-10-5-4-7-19(23)2)28-26(29-30)33-16-15-32-3/h4-14,17H,15-16H2,1-3H3,(H,27,31).
What are the key properties of N-[3-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methylbenzamide?
N-[3-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methylbenzamide has a molecular weight of 442.52 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methylbenzamide is sourced from PubChem (CID 42810017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).