4-butyl-1-(1,1,2,3,3,3-hexafluoropropyl)triazole

C9H11F6N3 — CID 134909816

IUPAC4-butyl-1-(1,1,2,3,3,3-hexafluoropropyl)triazole
SMILESCCCCc1cn(C(F)(F)C(F)C(F)(F)F)nn1
InChIInChI=1S/C9H11F6N3/c1-2-3-4-6-5-18(17-16-6)9(14,15)7(10)8(11,12)13/h5,7H,2-4H2,1H3
InChIKeyXHMACGUSVMTWJL-UHFFFAOYSA-N
MW275.20 g/mol
LogP3.07
Rot. Bonds5

About 4-butyl-1-(1,1,2,3,3,3-hexafluoropropyl)triazole

4-butyl-1-(1,1,2,3,3,3-hexafluoropropyl)triazole (PubChem CID 134909816) has the molecular formula C9H11F6N3 and a molecular weight of 275.20 g/mol. Its IUPAC name is 4-butyl-1-(1,1,2,3,3,3-hexafluoropropyl)triazole.

Molecular Properties

Compound Name4-butyl-1-(1,1,2,3,3,3-hexafluoropropyl)triazole
PubChem CID134909816
Molecular FormulaC9H11F6N3
Molecular Weight275.20 g/mol
Exact Mass275.09
IUPAC Name4-butyl-1-(1,1,2,3,3,3-hexafluoropropyl)triazole
SMILESCCCCc1cn(C(F)(F)C(F)C(F)(F)F)nn1
InChIInChI=1S/C9H11F6N3/c1-2-3-4-6-5-18(17-16-6)9(14,15)7(10)8(11,12)13/h5,7H,2-4H2,1H3
InChIKeyXHMACGUSVMTWJL-UHFFFAOYSA-N
XLogP3.07
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.20
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-(1,1,2,3,3,3-hexafluoropropyl)triazole?
The IUPAC name of 4-butyl-1-(1,1,2,3,3,3-hexafluoropropyl)triazole (CID 134909816) is 4-butyl-1-(1,1,2,3,3,3-hexafluoropropyl)triazole.
What is the SMILES notation for 4-butyl-1-(1,1,2,3,3,3-hexafluoropropyl)triazole?
The canonical SMILES for 4-butyl-1-(1,1,2,3,3,3-hexafluoropropyl)triazole is CCCCc1cn(C(F)(F)C(F)C(F)(F)F)nn1.
What is the InChIKey of 4-butyl-1-(1,1,2,3,3,3-hexafluoropropyl)triazole?
The InChIKey is XHMACGUSVMTWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F6N3/c1-2-3-4-6-5-18(17-16-6)9(14,15)7(10)8(11,12)13/h5,7H,2-4H2,1H3.
What are the key properties of 4-butyl-1-(1,1,2,3,3,3-hexafluoropropyl)triazole?
4-butyl-1-(1,1,2,3,3,3-hexafluoropropyl)triazole has a molecular weight of 275.20 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-(1,1,2,3,3,3-hexafluoropropyl)triazole is sourced from PubChem (CID 134909816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).