4-(3-methoxyphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole

C22H37N3O — CID 54453976

IUPAC4-(3-methoxyphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole
SMILESCCCCCCCCCCCCCC1=NNCN1c1cccc(OC)c1
InChIInChI=1S/C22H37N3O/c1-3-4-5-6-7-8-9-10-11-12-13-17-22-24-23-19-25(22)20-15-14-16-21(18-20)26-2/h14-16,18,23H,3-13,17,19H2,1-2H3
InChIKeyWWWQFIOLYPSQRH-UHFFFAOYSA-N
MW359.56 g/mol
LogP6.08
Rot. Bonds14

About 4-(3-methoxyphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole

4-(3-methoxyphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole (PubChem CID 54453976) has the molecular formula C22H37N3O and a molecular weight of 359.56 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole
PubChem CID54453976
Molecular FormulaC22H37N3O
Molecular Weight359.56 g/mol
Exact Mass359.29
IUPAC Name4-(3-methoxyphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole
SMILESCCCCCCCCCCCCCC1=NNCN1c1cccc(OC)c1
InChIInChI=1S/C22H37N3O/c1-3-4-5-6-7-8-9-10-11-12-13-17-22-24-23-19-25(22)20-15-14-16-21(18-20)26-2/h14-16,18,23H,3-13,17,19H2,1-2H3
InChIKeyWWWQFIOLYPSQRH-UHFFFAOYSA-N
XLogP6.08
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.56
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(3-methoxyphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-tridecyl-1,5-dihydro-1,2,4-triazol-4-yl)pyridine
CID 54002306
4-(3-methoxyphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde
CID 174451736
1-methoxy-3-nonadecylbenzene
CID 154507578
3-(3-methoxyphenyl)-4-phenyl-1,5-dihydro-1,2,4-triazole
CID 142678376
3-[(2-chloro-5-methoxyphenyl)methyl]-4-phenyl-1,5-dihydro-1,2,4-triazole
CID 142678452
2-ethyl-1-(3-methoxyphenyl)-5,6-dihydro-4H-pyrimidine
CID 45095290
5-heptyl-1-(3-methoxyphenyl)-4,5-dihydroimidazol-2-amine
CID 79501592
3-butyl-4-(3-methoxyphenyl)-1H-1,2,4-triazol-5-one
CID 50956867
N-hexyl-3-methoxyaniline
CID 15500485
5-heptyl-10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin
CID 136798653
1-(3-methoxyphenyl)-3-methyl-4-(5-propyl-1H-pyrazole-3-carbonyl)piperazin-2-one
CID 46995780
4-(3-methoxyphenyl)-1-pentylimidazol-2-amine
CID 162671245

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole?
The IUPAC name of 4-(3-methoxyphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole (CID 54453976) is 4-(3-methoxyphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole.
What is the SMILES notation for 4-(3-methoxyphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole?
The canonical SMILES for 4-(3-methoxyphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole is CCCCCCCCCCCCCC1=NNCN1c1cccc(OC)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole?
The InChIKey is WWWQFIOLYPSQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O/c1-3-4-5-6-7-8-9-10-11-12-13-17-22-24-23-19-25(22)20-15-14-16-21(18-20)26-2/h14-16,18,23H,3-13,17,19H2,1-2H3.
What are the key properties of 4-(3-methoxyphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole?
4-(3-methoxyphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole has a molecular weight of 359.56 g/mol, XLogP of 6.08, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole is sourced from PubChem (CID 54453976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).