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

C9H11F6N3 — CID 134909817

IUPAC5-butyl-1-(1,1,2,3,3,3-hexafluoropropyl)triazole
SMILESCCCCc1cnnn1C(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C9H11F6N3/c1-2-3-4-6-5-16-17-18(6)9(14,15)7(10)8(11,12)13/h5,7H,2-4H2,1H3
InChIKeyMCBDSZJUUJRQNX-UHFFFAOYSA-N
MW275.20 g/mol
LogP3.07
Rot. Bonds5

About 5-butyl-1-(1,1,2,3,3,3-hexafluoropropyl)triazole

5-butyl-1-(1,1,2,3,3,3-hexafluoropropyl)triazole (PubChem CID 134909817) has the molecular formula C9H11F6N3 and a molecular weight of 275.20 g/mol. Its IUPAC name is 5-butyl-1-(1,1,2,3,3,3-hexafluoropropyl)triazole.

Molecular Properties

Compound Name5-butyl-1-(1,1,2,3,3,3-hexafluoropropyl)triazole
PubChem CID134909817
Molecular FormulaC9H11F6N3
Molecular Weight275.20 g/mol
Exact Mass275.09
IUPAC Name5-butyl-1-(1,1,2,3,3,3-hexafluoropropyl)triazole
SMILESCCCCc1cnnn1C(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C9H11F6N3/c1-2-3-4-6-5-16-17-18(6)9(14,15)7(10)8(11,12)13/h5,7H,2-4H2,1H3
InChIKeyMCBDSZJUUJRQNX-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

Analyze 5-butyl-1-(1,1,2,3,3,3-hexafluoropropyl)triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Butyl-1-(1,1,2,3,3,3-hexafluoropropyl)triazole
CID 134909816
4-[(1R)-1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexyl]-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazole
CID 139147986
1,4-Di(n-butyl)-1,2,3-triazole
CID 18994978
3,5-Dipentyl triazole
CID 23269501
1-Butyl-4-propyl-triazole
CID 68680561
1-Ethyl-4-pentyltriazole
CID 68686204
4-Pentyl-1-propyltriazole
CID 69281397
4-Butyl-1-octyltriazole
CID 102039662
1,4-Dihexyl-1,2,3-triazole
CID 102075505
5-Butyl-1-methyl-1H-1,2,3-triazole
CID 102310327
4-Butyl-1-prop-2-enyltriazole
CID 123759823
1-Heptyl-4-pentyltriazole
CID 139241704

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-(1,1,2,3,3,3-hexafluoropropyl)triazole?
The IUPAC name of 5-butyl-1-(1,1,2,3,3,3-hexafluoropropyl)triazole (CID 134909817) is 5-butyl-1-(1,1,2,3,3,3-hexafluoropropyl)triazole.
What is the SMILES notation for 5-butyl-1-(1,1,2,3,3,3-hexafluoropropyl)triazole?
The canonical SMILES for 5-butyl-1-(1,1,2,3,3,3-hexafluoropropyl)triazole is CCCCc1cnnn1C(F)(F)C(F)C(F)(F)F.
What is the InChIKey of 5-butyl-1-(1,1,2,3,3,3-hexafluoropropyl)triazole?
The InChIKey is MCBDSZJUUJRQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F6N3/c1-2-3-4-6-5-16-17-18(6)9(14,15)7(10)8(11,12)13/h5,7H,2-4H2,1H3.
What are the key properties of 5-butyl-1-(1,1,2,3,3,3-hexafluoropropyl)triazole?
5-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 5-butyl-1-(1,1,2,3,3,3-hexafluoropropyl)triazole is sourced from PubChem (CID 134909817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).