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

C22H35N3O — CID 54071497

IUPAC4-(4-methoxyphenyl)-3-tridecyl-1,2,4-triazole
SMILESCCCCCCCCCCCCCc1nncn1-c1ccc(OC)cc1
InChIInChI=1S/C22H35N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-22-24-23-19-25(22)20-15-17-21(26-2)18-16-20/h15-19H,3-14H2,1-2H3
InChIKeyMGTQQAPSDQPVPR-UHFFFAOYSA-N
MW357.54 g/mol
LogP6.13
Rot. Bonds14

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

4-(4-methoxyphenyl)-3-tridecyl-1,2,4-triazole (PubChem CID 54071497) has the molecular formula C22H35N3O and a molecular weight of 357.54 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-3-tridecyl-1,2,4-triazole.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-3-tridecyl-1,2,4-triazole
PubChem CID54071497
Molecular FormulaC22H35N3O
Molecular Weight357.54 g/mol
Exact Mass357.28
IUPAC Name4-(4-methoxyphenyl)-3-tridecyl-1,2,4-triazole
SMILESCCCCCCCCCCCCCc1nncn1-c1ccc(OC)cc1
InChIInChI=1S/C22H35N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-22-24-23-19-25(22)20-15-17-21(26-2)18-16-20/h15-19H,3-14H2,1-2H3
InChIKeyMGTQQAPSDQPVPR-UHFFFAOYSA-N
XLogP6.13
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.54
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethanamine
CID 56706277
1-[3-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]propyl]-4-(4-methoxyphenyl)piperazine
CID 15575691
1-(4-methoxyphenyl)-2-pentylpyrrole
CID 86037398
4-(4-methoxyphenyl)-3-methyl-1,2,4-triazole
CID 13019909
3-[(4-methoxyphenyl)methyl]-4-phenyl-1,2,4-triazole
CID 115393487
5-butyl-3-chloro-1-(4-methoxyphenyl)-1,2,4-triazole
CID 30032859
3-octyl-1,2,4-triazol-4-amine
CID 165358643
4-hexyl-1-(4-methoxyphenyl)pyrazole
CID 122206793
N-butyl-N-ethyl-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78812359
4-(2-methoxyethyl)-3-pentyl-1,2,4-triazole
CID 115393653
3-[4-(4-chlorophenyl)-1,2,4-triazol-3-yl]propan-1-ol
CID 56718171
4-(4-methoxyphenyl)-3-(1H-pyrazol-5-yl)-1,2,4-triazole
CID 56706565

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-3-tridecyl-1,2,4-triazole?
The IUPAC name of 4-(4-methoxyphenyl)-3-tridecyl-1,2,4-triazole (CID 54071497) is 4-(4-methoxyphenyl)-3-tridecyl-1,2,4-triazole.
What is the SMILES notation for 4-(4-methoxyphenyl)-3-tridecyl-1,2,4-triazole?
The canonical SMILES for 4-(4-methoxyphenyl)-3-tridecyl-1,2,4-triazole is CCCCCCCCCCCCCc1nncn1-c1ccc(OC)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-3-tridecyl-1,2,4-triazole?
The InChIKey is MGTQQAPSDQPVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-22-24-23-19-25(22)20-15-17-21(26-2)18-16-20/h15-19H,3-14H2,1-2H3.
What are the key properties of 4-(4-methoxyphenyl)-3-tridecyl-1,2,4-triazole?
4-(4-methoxyphenyl)-3-tridecyl-1,2,4-triazole has a molecular weight of 357.54 g/mol, XLogP of 6.13, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-3-tridecyl-1,2,4-triazole is sourced from PubChem (CID 54071497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).