3-dodecyl-1-[(4-ethenylphenyl)methyl]-1,2,4-triazole

C23H35N3 — CID 172619669

IUPAC3-dodecyl-1-[(4-ethenylphenyl)methyl]-1,2,4-triazole
SMILESC=Cc1ccc(Cn2cnc(CCCCCCCCCCCC)n2)cc1
InChIInChI=1S/C23H35N3/c1-3-5-6-7-8-9-10-11-12-13-14-23-24-20-26(25-23)19-22-17-15-21(4-2)16-18-22/h4,15-18,20H,2-3,5-14,19H2,1H3
InChIKeyIOHYKQSPKBVIJX-UHFFFAOYSA-N
MW353.55 g/mol
LogP6.43
Rot. Bonds14

About 3-dodecyl-1-[(4-ethenylphenyl)methyl]-1,2,4-triazole

3-dodecyl-1-[(4-ethenylphenyl)methyl]-1,2,4-triazole (PubChem CID 172619669) has the molecular formula C23H35N3 and a molecular weight of 353.55 g/mol. Its IUPAC name is 3-dodecyl-1-[(4-ethenylphenyl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-dodecyl-1-[(4-ethenylphenyl)methyl]-1,2,4-triazole
PubChem CID172619669
Molecular FormulaC23H35N3
Molecular Weight353.55 g/mol
Exact Mass353.28
IUPAC Name3-dodecyl-1-[(4-ethenylphenyl)methyl]-1,2,4-triazole
SMILESC=Cc1ccc(Cn2cnc(CCCCCCCCCCCC)n2)cc1
InChIInChI=1S/C23H35N3/c1-3-5-6-7-8-9-10-11-12-13-14-23-24-20-26(25-23)19-22-17-15-21(4-2)16-18-22/h4,15-18,20H,2-3,5-14,19H2,1H3
InChIKeyIOHYKQSPKBVIJX-UHFFFAOYSA-N
XLogP6.43
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.55
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethenyl-4-nonylbenzene;1-ethenyl-4-octylbenzene
CID 22646096
1-ethenyl-4-hexylbenzene
CID 21225742
1-[(4-ethenylphenyl)methyl]-5-hexyltetrazole
CID 172619601
2-[(4-ethenylphenyl)methyl]-5-[9-[2-[(4-ethenylphenyl)methyl]tetrazol-5-yl]nonyl]tetrazole
CID 172619655
2-[(4-ethenylphenyl)methyl]-5-propyltetrazole
CID 172619544
1-ethenyl-4-hexylbenzene;1-ethenyl-4-(methoxymethyl)benzene
CID 157182704
2-[(4-ethenylphenyl)methyl]-5-hexylsulfanyltetrazole
CID 172619685
1-[(4-ethenylphenyl)methyl]-5-pentylsulfanyltetrazole
CID 172619569
tributyl-[7-(4-ethenylphenyl)heptyl]phosphanium
CID 160536967
1-(4-ethenylphenyl)-N-(4-nonylphenyl)methanimine
CID 143730274
1-ethenyl-4-pentylbenzene;1,2,3,5-tetrafluorobenzene
CID 90876868
ethane;9-(4-ethenylphenyl)-3,6-dihexylcarbazole
CID 153373641

Frequently Asked Questions

What is the IUPAC name of 3-dodecyl-1-[(4-ethenylphenyl)methyl]-1,2,4-triazole?
The IUPAC name of 3-dodecyl-1-[(4-ethenylphenyl)methyl]-1,2,4-triazole (CID 172619669) is 3-dodecyl-1-[(4-ethenylphenyl)methyl]-1,2,4-triazole.
What is the SMILES notation for 3-dodecyl-1-[(4-ethenylphenyl)methyl]-1,2,4-triazole?
The canonical SMILES for 3-dodecyl-1-[(4-ethenylphenyl)methyl]-1,2,4-triazole is C=Cc1ccc(Cn2cnc(CCCCCCCCCCCC)n2)cc1.
What is the InChIKey of 3-dodecyl-1-[(4-ethenylphenyl)methyl]-1,2,4-triazole?
The InChIKey is IOHYKQSPKBVIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3/c1-3-5-6-7-8-9-10-11-12-13-14-23-24-20-26(25-23)19-22-17-15-21(4-2)16-18-22/h4,15-18,20H,2-3,5-14,19H2,1H3.
What are the key properties of 3-dodecyl-1-[(4-ethenylphenyl)methyl]-1,2,4-triazole?
3-dodecyl-1-[(4-ethenylphenyl)methyl]-1,2,4-triazole has a molecular weight of 353.55 g/mol, XLogP of 6.43, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecyl-1-[(4-ethenylphenyl)methyl]-1,2,4-triazole is sourced from PubChem (CID 172619669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).