4-(4-dodecoxyphenyl)-2H-triazole

C20H31N3O — CID 102307432

IUPAC4-(4-dodecoxyphenyl)-2H-triazole
SMILESCCCCCCCCCCCCOc1ccc(-c2cn[nH]n2)cc1
InChIInChI=1S/C20H31N3O/c1-2-3-4-5-6-7-8-9-10-11-16-24-19-14-12-18(13-15-19)20-17-21-23-22-20/h12-15,17H,2-11,16H2,1H3,(H,21,22,23)
InChIKeyYFBYZRIYHLSTRR-UHFFFAOYSA-N
MW329.49 g/mol
LogP5.77
Rot. Bonds13

About 4-(4-dodecoxyphenyl)-2H-triazole

4-(4-dodecoxyphenyl)-2H-triazole (PubChem CID 102307432) has the molecular formula C20H31N3O and a molecular weight of 329.49 g/mol. Its IUPAC name is 4-(4-dodecoxyphenyl)-2H-triazole.

Molecular Properties

Compound Name4-(4-dodecoxyphenyl)-2H-triazole
PubChem CID102307432
Molecular FormulaC20H31N3O
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC Name4-(4-dodecoxyphenyl)-2H-triazole
SMILESCCCCCCCCCCCCOc1ccc(-c2cn[nH]n2)cc1
InChIInChI=1S/C20H31N3O/c1-2-3-4-5-6-7-8-9-10-11-16-24-19-14-12-18(13-15-19)20-17-21-23-22-20/h12-15,17H,2-11,16H2,1H3,(H,21,22,23)
InChIKeyYFBYZRIYHLSTRR-UHFFFAOYSA-N
XLogP5.77
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.49
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(4-dodecoxyphenyl)-2H-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

2,5-bis(4-hexoxyphenyl)pyrazine
CID 86183417
3,6-bis(4-decoxyphenyl)pyridazine
CID 101171713
4-[4-(4,4-dimethylpentoxy)phenyl]-2H-triazole
CID 59667781
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
1-(5-bromopentoxy)-4-(4-hexoxyphenyl)benzene
CID 102394345
5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine
CID 132525748
2,5-bis(4-hexoxyphenyl)pyrimidine
CID 23167568
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
2-heptoxy-5-(4-heptoxyphenyl)pyrazine
CID 19103384

Frequently Asked Questions

What is the IUPAC name of 4-(4-dodecoxyphenyl)-2H-triazole?
The IUPAC name of 4-(4-dodecoxyphenyl)-2H-triazole (CID 102307432) is 4-(4-dodecoxyphenyl)-2H-triazole.
What is the SMILES notation for 4-(4-dodecoxyphenyl)-2H-triazole?
The canonical SMILES for 4-(4-dodecoxyphenyl)-2H-triazole is CCCCCCCCCCCCOc1ccc(-c2cn[nH]n2)cc1.
What is the InChIKey of 4-(4-dodecoxyphenyl)-2H-triazole?
The InChIKey is YFBYZRIYHLSTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O/c1-2-3-4-5-6-7-8-9-10-11-16-24-19-14-12-18(13-15-19)20-17-21-23-22-20/h12-15,17H,2-11,16H2,1H3,(H,21,22,23).
What are the key properties of 4-(4-dodecoxyphenyl)-2H-triazole?
4-(4-dodecoxyphenyl)-2H-triazole has a molecular weight of 329.49 g/mol, XLogP of 5.77, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-dodecoxyphenyl)-2H-triazole is sourced from PubChem (CID 102307432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).