1-dodecyl-4-(2-phenylethyl)triazole

C22H35N3 — CID 56666794

IUPAC1-dodecyl-4-(2-phenylethyl)triazole
SMILESCCCCCCCCCCCCn1cc(CCc2ccccc2)nn1
InChIInChI=1S/C22H35N3/c1-2-3-4-5-6-7-8-9-10-14-19-25-20-22(23-24-25)18-17-21-15-12-11-13-16-21/h11-13,15-16,20H,2-10,14,17-19H2,1H3
InChIKeyVVAFBIUUEHSONG-UHFFFAOYSA-N
MW341.54 g/mol
LogP5.98
Rot. Bonds14

About 1-dodecyl-4-(2-phenylethyl)triazole

1-dodecyl-4-(2-phenylethyl)triazole (PubChem CID 56666794) has the molecular formula C22H35N3 and a molecular weight of 341.54 g/mol. Its IUPAC name is 1-dodecyl-4-(2-phenylethyl)triazole.

Molecular Properties

Compound Name1-dodecyl-4-(2-phenylethyl)triazole
PubChem CID56666794
Molecular FormulaC22H35N3
Molecular Weight341.54 g/mol
Exact Mass341.28
IUPAC Name1-dodecyl-4-(2-phenylethyl)triazole
SMILESCCCCCCCCCCCCn1cc(CCc2ccccc2)nn1
InChIInChI=1S/C22H35N3/c1-2-3-4-5-6-7-8-9-10-14-19-25-20-22(23-24-25)18-17-21-15-12-11-13-16-21/h11-13,15-16,20H,2-10,14,17-19H2,1H3
InChIKeyVVAFBIUUEHSONG-UHFFFAOYSA-N
XLogP5.98
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.54
LogP ≤ 55.98
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

1,4-dioctyltriazole
CID 22628762
4-heptyl-1-octyltriazole
CID 146568784
1-benzyl-4-pentyltriazole
CID 71590860
10-(4-butyltriazol-1-yl)decyl-triphenylphosphanium
CID 71498714
1-benzyl-4-[2-(4-propylphenyl)ethyl]triazole
CID 112717132
3-(1-nonyltriazol-4-yl)propanoic acid
CID 107460574
2-(1-pentyltriazol-4-yl)ethanamine
CID 116641934
4-(3-chloropropyl)-1-(4-phenylbutyl)triazole
CID 114334578
1-benzyl-4-(2-phenylethyl)triazole
CID 56666792
4-(1-heptyltriazol-4-yl)butan-1-amine
CID 104539279
4-(1-hexyltriazol-4-yl)butan-1-amine
CID 104539137
1-heptyl-4-(3-methylbutyl)triazole
CID 68683945

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-4-(2-phenylethyl)triazole?
The IUPAC name of 1-dodecyl-4-(2-phenylethyl)triazole (CID 56666794) is 1-dodecyl-4-(2-phenylethyl)triazole.
What is the SMILES notation for 1-dodecyl-4-(2-phenylethyl)triazole?
The canonical SMILES for 1-dodecyl-4-(2-phenylethyl)triazole is CCCCCCCCCCCCn1cc(CCc2ccccc2)nn1.
What is the InChIKey of 1-dodecyl-4-(2-phenylethyl)triazole?
The InChIKey is VVAFBIUUEHSONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3/c1-2-3-4-5-6-7-8-9-10-14-19-25-20-22(23-24-25)18-17-21-15-12-11-13-16-21/h11-13,15-16,20H,2-10,14,17-19H2,1H3.
What are the key properties of 1-dodecyl-4-(2-phenylethyl)triazole?
1-dodecyl-4-(2-phenylethyl)triazole has a molecular weight of 341.54 g/mol, XLogP of 5.98, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-4-(2-phenylethyl)triazole is sourced from PubChem (CID 56666794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).