5-(difluoromethyl)-4-(2-hexyloctyl)-1-methyltriazole

C18H33F2N3 — CID 166928675

IUPAC5-(difluoromethyl)-4-(2-hexyloctyl)-1-methyltriazole
SMILESCCCCCCC(CCCCCC)Cc1nnn(C)c1C(F)F
InChIInChI=1S/C18H33F2N3/c1-4-6-8-10-12-15(13-11-9-7-5-2)14-16-17(18(19)20)23(3)22-21-16/h15,18H,4-14H2,1-3H3
InChIKeyLCPSFTVOQSWMMH-UHFFFAOYSA-N
MW329.48 g/mol
LogP5.85
Rot. Bonds13

About 5-(difluoromethyl)-4-(2-hexyloctyl)-1-methyltriazole

5-(difluoromethyl)-4-(2-hexyloctyl)-1-methyltriazole (PubChem CID 166928675) has the molecular formula C18H33F2N3 and a molecular weight of 329.48 g/mol. Its IUPAC name is 5-(difluoromethyl)-4-(2-hexyloctyl)-1-methyltriazole.

Molecular Properties

Compound Name5-(difluoromethyl)-4-(2-hexyloctyl)-1-methyltriazole
PubChem CID166928675
Molecular FormulaC18H33F2N3
Molecular Weight329.48 g/mol
Exact Mass329.26
IUPAC Name5-(difluoromethyl)-4-(2-hexyloctyl)-1-methyltriazole
SMILESCCCCCCC(CCCCCC)Cc1nnn(C)c1C(F)F
InChIInChI=1S/C18H33F2N3/c1-4-6-8-10-12-15(13-11-9-7-5-2)14-16-17(18(19)20)23(3)22-21-16/h15,18H,4-14H2,1-3H3
InChIKeyLCPSFTVOQSWMMH-UHFFFAOYSA-N
XLogP5.85
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.48
LogP ≤ 55.85
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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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-4-(2-hexyloctyl)-1-methyltriazole?
The IUPAC name of 5-(difluoromethyl)-4-(2-hexyloctyl)-1-methyltriazole (CID 166928675) is 5-(difluoromethyl)-4-(2-hexyloctyl)-1-methyltriazole.
What is the SMILES notation for 5-(difluoromethyl)-4-(2-hexyloctyl)-1-methyltriazole?
The canonical SMILES for 5-(difluoromethyl)-4-(2-hexyloctyl)-1-methyltriazole is CCCCCCC(CCCCCC)Cc1nnn(C)c1C(F)F.
What is the InChIKey of 5-(difluoromethyl)-4-(2-hexyloctyl)-1-methyltriazole?
The InChIKey is LCPSFTVOQSWMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33F2N3/c1-4-6-8-10-12-15(13-11-9-7-5-2)14-16-17(18(19)20)23(3)22-21-16/h15,18H,4-14H2,1-3H3.
What are the key properties of 5-(difluoromethyl)-4-(2-hexyloctyl)-1-methyltriazole?
5-(difluoromethyl)-4-(2-hexyloctyl)-1-methyltriazole has a molecular weight of 329.48 g/mol, XLogP of 5.85, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-4-(2-hexyloctyl)-1-methyltriazole is sourced from PubChem (CID 166928675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).