4-butyl-1-(2,2,2-trifluoroethyl)triazole

C8H12F3N3 — CID 86033493

IUPAC4-butyl-1-(2,2,2-trifluoroethyl)triazole
SMILESCCCCc1cn(CC(F)(F)F)nn1
InChIInChI=1S/C8H12F3N3/c1-2-3-4-7-5-14(13-12-7)6-8(9,10)11/h5H,2-4,6H2,1H3
InChIKeyKLJIFROQJAGSBV-UHFFFAOYSA-N
MW207.20 g/mol
LogP2.18
Rot. Bonds4

About 4-butyl-1-(2,2,2-trifluoroethyl)triazole

4-butyl-1-(2,2,2-trifluoroethyl)triazole (PubChem CID 86033493) has the molecular formula C8H12F3N3 and a molecular weight of 207.20 g/mol. Its IUPAC name is 4-butyl-1-(2,2,2-trifluoroethyl)triazole.

Molecular Properties

Compound Name4-butyl-1-(2,2,2-trifluoroethyl)triazole
PubChem CID86033493
Molecular FormulaC8H12F3N3
Molecular Weight207.20 g/mol
Exact Mass207.10
IUPAC Name4-butyl-1-(2,2,2-trifluoroethyl)triazole
SMILESCCCCc1cn(CC(F)(F)F)nn1
InChIInChI=1S/C8H12F3N3/c1-2-3-4-7-5-14(13-12-7)6-8(9,10)11/h5H,2-4,6H2,1H3
InChIKeyKLJIFROQJAGSBV-UHFFFAOYSA-N
XLogP2.18
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-(4-Butyltriazol-1-yl)octylimino-ethenyl-oxidoazanium
CID 152122653
1-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-pentyltriazole
CID 145979402
1-(3-Methylbut-2-enyl)-4-pentyltriazole
CID 145979958
1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-pentyltriazole
CID 145981933
1-(3-Methylbut-2-enyl)-4-propyltriazole
CID 145988656
1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-propyltriazole
CID 145988905
1-(3-Methylbut-2-enyl)-4-octyltriazole
CID 145988988
1-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-propyltriazole
CID 145991671
4-Ethyl-1-(2-fluoroethyl)triazole
CID 58251782
4-Dodecyl-1-ethyltriazole
CID 177693236
4-Dodecyl-1-propyltriazole
CID 177693238
1,3-Dimethyl-4-butyltriazolium triflate
CID 134716272

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-(2,2,2-trifluoroethyl)triazole?
The IUPAC name of 4-butyl-1-(2,2,2-trifluoroethyl)triazole (CID 86033493) is 4-butyl-1-(2,2,2-trifluoroethyl)triazole.
What is the SMILES notation for 4-butyl-1-(2,2,2-trifluoroethyl)triazole?
The canonical SMILES for 4-butyl-1-(2,2,2-trifluoroethyl)triazole is CCCCc1cn(CC(F)(F)F)nn1.
What is the InChIKey of 4-butyl-1-(2,2,2-trifluoroethyl)triazole?
The InChIKey is KLJIFROQJAGSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3/c1-2-3-4-7-5-14(13-12-7)6-8(9,10)11/h5H,2-4,6H2,1H3.
What are the key properties of 4-butyl-1-(2,2,2-trifluoroethyl)triazole?
4-butyl-1-(2,2,2-trifluoroethyl)triazole has a molecular weight of 207.20 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-(2,2,2-trifluoroethyl)triazole is sourced from PubChem (CID 86033493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).