3-phenyl-5-(trifluoromethyl)-1H-1,2,4-triazole

C9H6F3N3 — CID 14000732

IUPAC3-phenyl-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESFC(F)(F)c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C9H6F3N3/c10-9(11,12)8-13-7(14-15-8)6-4-2-1-3-5-6/h1-5H,(H,13,14,15)
InChIKeyDEVRZHXKHXGIIY-UHFFFAOYSA-N
MW213.16 g/mol
LogP2.49
Rot. Bonds1

About 3-phenyl-5-(trifluoromethyl)-1H-1,2,4-triazole

3-phenyl-5-(trifluoromethyl)-1H-1,2,4-triazole (PubChem CID 14000732) has the molecular formula C9H6F3N3 and a molecular weight of 213.16 g/mol. Its IUPAC name is 3-phenyl-5-(trifluoromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-phenyl-5-(trifluoromethyl)-1H-1,2,4-triazole
PubChem CID14000732
Molecular FormulaC9H6F3N3
Molecular Weight213.16 g/mol
Exact Mass213.05
IUPAC Name3-phenyl-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESFC(F)(F)c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C9H6F3N3/c10-9(11,12)8-13-7(14-15-8)6-4-2-1-3-5-6/h1-5H,(H,13,14,15)
InChIKeyDEVRZHXKHXGIIY-UHFFFAOYSA-N
XLogP2.49
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.16
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-(trifluoromethyl)-1H-1,2,4-triazole?
The IUPAC name of 3-phenyl-5-(trifluoromethyl)-1H-1,2,4-triazole (CID 14000732) is 3-phenyl-5-(trifluoromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-phenyl-5-(trifluoromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-phenyl-5-(trifluoromethyl)-1H-1,2,4-triazole is FC(F)(F)c1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of 3-phenyl-5-(trifluoromethyl)-1H-1,2,4-triazole?
The InChIKey is DEVRZHXKHXGIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3/c10-9(11,12)8-13-7(14-15-8)6-4-2-1-3-5-6/h1-5H,(H,13,14,15).
What are the key properties of 3-phenyl-5-(trifluoromethyl)-1H-1,2,4-triazole?
3-phenyl-5-(trifluoromethyl)-1H-1,2,4-triazole has a molecular weight of 213.16 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-(trifluoromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 14000732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).