5-(1,1,1-trifluoropropan-2-yl)-1H-1,2,4-triazole

C5H6F3N3 — CID 83381934

IUPAC5-(1,1,1-trifluoropropan-2-yl)-1H-1,2,4-triazole
SMILESCC(c1ncn[nH]1)C(F)(F)F
InChIInChI=1S/C5H6F3N3/c1-3(5(6,7)8)4-9-2-10-11-4/h2-3H,1H3,(H,9,10,11)
InChIKeyOHNNIKZTOGHKFU-UHFFFAOYSA-N
MW165.12 g/mol
LogP1.47
Rot. Bonds1

About 5-(1,1,1-trifluoropropan-2-yl)-1H-1,2,4-triazole

5-(1,1,1-trifluoropropan-2-yl)-1H-1,2,4-triazole (PubChem CID 83381934) has the molecular formula C5H6F3N3 and a molecular weight of 165.12 g/mol. Its IUPAC name is 5-(1,1,1-trifluoropropan-2-yl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(1,1,1-trifluoropropan-2-yl)-1H-1,2,4-triazole
PubChem CID83381934
Molecular FormulaC5H6F3N3
Molecular Weight165.12 g/mol
Exact Mass165.05
IUPAC Name5-(1,1,1-trifluoropropan-2-yl)-1H-1,2,4-triazole
SMILESCC(c1ncn[nH]1)C(F)(F)F
InChIInChI=1S/C5H6F3N3/c1-3(5(6,7)8)4-9-2-10-11-4/h2-3H,1H3,(H,9,10,11)
InChIKeyOHNNIKZTOGHKFU-UHFFFAOYSA-N
XLogP1.47
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.12
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-(1,1,1-trifluoropropan-2-yl)-1H-1,2,4-triazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(1,1,1-trifluoropropan-2-yl)-1H-1,2,4-triazole?
The IUPAC name of 5-(1,1,1-trifluoropropan-2-yl)-1H-1,2,4-triazole (CID 83381934) is 5-(1,1,1-trifluoropropan-2-yl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(1,1,1-trifluoropropan-2-yl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(1,1,1-trifluoropropan-2-yl)-1H-1,2,4-triazole is CC(c1ncn[nH]1)C(F)(F)F.
What is the InChIKey of 5-(1,1,1-trifluoropropan-2-yl)-1H-1,2,4-triazole?
The InChIKey is OHNNIKZTOGHKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3N3/c1-3(5(6,7)8)4-9-2-10-11-4/h2-3H,1H3,(H,9,10,11).
What are the key properties of 5-(1,1,1-trifluoropropan-2-yl)-1H-1,2,4-triazole?
5-(1,1,1-trifluoropropan-2-yl)-1H-1,2,4-triazole has a molecular weight of 165.12 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,1-trifluoropropan-2-yl)-1H-1,2,4-triazole is sourced from PubChem (CID 83381934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).