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

C27H28N4O5 — CID 4049573

IUPAC3,5-dimethoxy-N-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
SMILESCOCCOc1nc(-c2ccccc2C)n(-c2ccc(NC(=O)c3cc(OC)cc(OC)c3)cc2)n1
InChIInChI=1S/C27H28N4O5/c1-18-7-5-6-8-24(18)25-29-27(36-14-13-33-2)30-31(25)21-11-9-20(10-12-21)28-26(32)19-15-22(34-3)17-23(16-19)35-4/h5-12,15-17H,13-14H2,1-4H3,(H,28,32)
InChIKeyZUDQYHHRYKYFQI-UHFFFAOYSA-N
MW488.54 g/mol
LogP4.54
Rot. Bonds10

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

3,5-dimethoxy-N-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide (PubChem CID 4049573) has the molecular formula C27H28N4O5 and a molecular weight of 488.54 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name3,5-dimethoxy-N-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
PubChem CID4049573
Molecular FormulaC27H28N4O5
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC Name3,5-dimethoxy-N-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
SMILESCOCCOc1nc(-c2ccccc2C)n(-c2ccc(NC(=O)c3cc(OC)cc(OC)c3)cc2)n1
InChIInChI=1S/C27H28N4O5/c1-18-7-5-6-8-24(18)25-29-27(36-14-13-33-2)30-31(25)21-11-9-20(10-12-21)28-26(32)19-15-22(34-3)17-23(16-19)35-4/h5-12,15-17H,13-14H2,1-4H3,(H,28,32)
InChIKeyZUDQYHHRYKYFQI-UHFFFAOYSA-N
XLogP4.54
TPSA96.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]propanamide
CID 4173586
N-[3-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methylbenzamide
CID 42810017
N-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide
CID 1029250
1-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol
CID 42838549
4-tert-butyl-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42778467
2,6-dimethoxy-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 1029329
4-fluoro-N-[4-[5-(2-fluorophenyl)-3-[2-(4-methoxyphenyl)ethoxy]-1,2,4-triazol-1-yl]phenyl]benzamide
CID 46134213
N-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide
CID 1029256
N-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 74827859
N-[4-[3-methoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-2-phenylacetamide
CID 1029164
3-[hydroxy(oxido)amino]-N-[4-[3-(2-methoxyethoxy)-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 163815701
N-[3-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide
CID 24718282

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide?
The IUPAC name of 3,5-dimethoxy-N-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide (CID 4049573) is 3,5-dimethoxy-N-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide.
What is the SMILES notation for 3,5-dimethoxy-N-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide?
The canonical SMILES for 3,5-dimethoxy-N-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide is COCCOc1nc(-c2ccccc2C)n(-c2ccc(NC(=O)c3cc(OC)cc(OC)c3)cc2)n1.
What is the InChIKey of 3,5-dimethoxy-N-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide?
The InChIKey is ZUDQYHHRYKYFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5/c1-18-7-5-6-8-24(18)25-29-27(36-14-13-33-2)30-31(25)21-11-9-20(10-12-21)28-26(32)19-15-22(34-3)17-23(16-19)35-4/h5-12,15-17H,13-14H2,1-4H3,(H,28,32).
What are the key properties of 3,5-dimethoxy-N-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide?
3,5-dimethoxy-N-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide has a molecular weight of 488.54 g/mol, XLogP of 4.54, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide is sourced from PubChem (CID 4049573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).