4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole

C5H6F3N3 — CID 141404734

IUPAC4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole
SMILESCC(n1cnnc1)C(F)(F)F
InChIInChI=1S/C5H6F3N3/c1-4(5(6,7)8)11-2-9-10-3-11/h2-4H,1H3
InChIKeyIIWUWZJPRAMALV-UHFFFAOYSA-N
MW165.12 g/mol
LogP1.40
Rot. Bonds1

About 4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole

4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole (PubChem CID 141404734) has the molecular formula C5H6F3N3 and a molecular weight of 165.12 g/mol. Its IUPAC name is 4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole
PubChem CID141404734
Molecular FormulaC5H6F3N3
Molecular Weight165.12 g/mol
Exact Mass165.05
IUPAC Name4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole
SMILESCC(n1cnnc1)C(F)(F)F
InChIInChI=1S/C5H6F3N3/c1-4(5(6,7)8)11-2-9-10-3-11/h2-4H,1H3
InChIKeyIIWUWZJPRAMALV-UHFFFAOYSA-N
XLogP1.40
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.12
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Ethyl-4H-1,2,4-triazole
CID 566284
4-(propan-2-yl)-4H-1,2,4-triazole
CID 15347676
4-Cyclopropyl-4H-1,2,4-triazole
CID 12888377
4-(propan-2-yl)-4H-1,2,4-triazol-3-amine
CID 62695120
3-bromo-4-(propan-2-yl)-4H-1,2,4-triazole
CID 155819679
4-Methyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium
CID 156600070
1-Propyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium
CID 156600083
4-Butyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium
CID 156600088
1-Methyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium iodide
CID 11141311
4-(2'-Fluoroethyl)-4h-1,2,4-triazole
CID 129731804
4-Propyl-4H-1,2,4-triazole
CID 12888376
1-(2,2-difluoroethyl)-1H-[1,2,4]triazole
CID 18406943

Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole?
The IUPAC name of 4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole (CID 141404734) is 4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole?
The canonical SMILES for 4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole is CC(n1cnnc1)C(F)(F)F.
What is the InChIKey of 4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole?
The InChIKey is IIWUWZJPRAMALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3N3/c1-4(5(6,7)8)11-2-9-10-3-11/h2-4H,1H3.
What are the key properties of 4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole?
4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole has a molecular weight of 165.12 g/mol, XLogP of 1.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 141404734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).