4-propan-2-yl-5-(trifluoromethyl)-2H-triazole

C6H8F3N3 — CID 69384515

IUPAC4-propan-2-yl-5-(trifluoromethyl)-2H-triazole
SMILESCC(C)c1n[nH]nc1C(F)(F)F
InChIInChI=1S/C6H8F3N3/c1-3(2)4-5(6(7,8)9)11-12-10-4/h3H,1-2H3,(H,10,11,12)
InChIKeyOWDXFCWFZIHMFR-UHFFFAOYSA-N
MW179.14 g/mol
LogP1.95
Rot. Bonds1

About 4-propan-2-yl-5-(trifluoromethyl)-2H-triazole

4-propan-2-yl-5-(trifluoromethyl)-2H-triazole (PubChem CID 69384515) has the molecular formula C6H8F3N3 and a molecular weight of 179.14 g/mol. Its IUPAC name is 4-propan-2-yl-5-(trifluoromethyl)-2H-triazole.

Molecular Properties

Compound Name4-propan-2-yl-5-(trifluoromethyl)-2H-triazole
PubChem CID69384515
Molecular FormulaC6H8F3N3
Molecular Weight179.14 g/mol
Exact Mass179.07
IUPAC Name4-propan-2-yl-5-(trifluoromethyl)-2H-triazole
SMILESCC(C)c1n[nH]nc1C(F)(F)F
InChIInChI=1S/C6H8F3N3/c1-3(2)4-5(6(7,8)9)11-12-10-4/h3H,1-2H3,(H,10,11,12)
InChIKeyOWDXFCWFZIHMFR-UHFFFAOYSA-N
XLogP1.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.14
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-5-(trifluoromethyl)-2H-triazole?
The IUPAC name of 4-propan-2-yl-5-(trifluoromethyl)-2H-triazole (CID 69384515) is 4-propan-2-yl-5-(trifluoromethyl)-2H-triazole.
What is the SMILES notation for 4-propan-2-yl-5-(trifluoromethyl)-2H-triazole?
The canonical SMILES for 4-propan-2-yl-5-(trifluoromethyl)-2H-triazole is CC(C)c1n[nH]nc1C(F)(F)F.
What is the InChIKey of 4-propan-2-yl-5-(trifluoromethyl)-2H-triazole?
The InChIKey is OWDXFCWFZIHMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3/c1-3(2)4-5(6(7,8)9)11-12-10-4/h3H,1-2H3,(H,10,11,12).
What are the key properties of 4-propan-2-yl-5-(trifluoromethyl)-2H-triazole?
4-propan-2-yl-5-(trifluoromethyl)-2H-triazole has a molecular weight of 179.14 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-5-(trifluoromethyl)-2H-triazole is sourced from PubChem (CID 69384515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).