1,4-dioctyltriazole

C18H35N3 — CID 22628762

IUPAC1,4-dioctyltriazole
SMILESCCCCCCCCc1cn(CCCCCCCC)nn1
InChIInChI=1S/C18H35N3/c1-3-5-7-9-11-13-15-18-17-21(20-19-18)16-14-12-10-8-6-4-2/h17H,3-16H2,1-2H3
InChIKeyJUNGCXDDXZWSPK-UHFFFAOYSA-N
MW293.50 g/mol
LogP5.54
Rot. Bonds14

About 1,4-dioctyltriazole

1,4-dioctyltriazole (PubChem CID 22628762) has the molecular formula C18H35N3 and a molecular weight of 293.50 g/mol. Its IUPAC name is 1,4-dioctyltriazole.

Molecular Properties

Compound Name1,4-dioctyltriazole
PubChem CID22628762
Molecular FormulaC18H35N3
Molecular Weight293.50 g/mol
Exact Mass293.28
IUPAC Name1,4-dioctyltriazole
SMILESCCCCCCCCc1cn(CCCCCCCC)nn1
InChIInChI=1S/C18H35N3/c1-3-5-7-9-11-13-15-18-17-21(20-19-18)16-14-12-10-8-6-4-2/h17H,3-16H2,1-2H3
InChIKeyJUNGCXDDXZWSPK-UHFFFAOYSA-N
XLogP5.54
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.50
LogP ≤ 55.54
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

4-heptyl-1-octyltriazole
CID 146568784
4-(1-hexyltriazol-4-yl)butan-1-amine
CID 104539137
4-(1-heptyltriazol-4-yl)butan-1-amine
CID 104539279
4-(1-nonyltriazol-4-yl)butan-1-amine
CID 104539136
2-(4-heptyltriazol-1-yl)ethanethiol
CID 130281012
1-hex-5-enyl-4-undecyltriazole
CID 170718913
2-(1-pentyltriazol-4-yl)ethanamine
CID 116641934
1-heptyl-4-(3-methylbutyl)triazole
CID 68683945
3-(1-nonyltriazol-4-yl)propanoic acid
CID 107460574
3-(1-dodecyltriazol-4-yl)propanamide
CID 138710438
1-dodecyl-4-(2-phenylethyl)triazole
CID 56666794
1-(9,9-dimethyldecyl)-4-(6,6-dimethylheptyl)triazole
CID 155620964

Frequently Asked Questions

What is the IUPAC name of 1,4-dioctyltriazole?
The IUPAC name of 1,4-dioctyltriazole (CID 22628762) is 1,4-dioctyltriazole.
What is the SMILES notation for 1,4-dioctyltriazole?
The canonical SMILES for 1,4-dioctyltriazole is CCCCCCCCc1cn(CCCCCCCC)nn1.
What is the InChIKey of 1,4-dioctyltriazole?
The InChIKey is JUNGCXDDXZWSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3/c1-3-5-7-9-11-13-15-18-17-21(20-19-18)16-14-12-10-8-6-4-2/h17H,3-16H2,1-2H3.
What are the key properties of 1,4-dioctyltriazole?
1,4-dioctyltriazole has a molecular weight of 293.50 g/mol, XLogP of 5.54, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioctyltriazole is sourced from PubChem (CID 22628762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).