1-phenylmethoxy-5,5-bis(trifluoromethyl)-4H-triazole

C11H9F6N3O — CID 14894319

IUPAC1-phenylmethoxy-5,5-bis(trifluoromethyl)-4H-triazole
SMILESFC(F)(F)C1(C(F)(F)F)CN=NN1OCc1ccccc1
InChIInChI=1S/C11H9F6N3O/c12-10(13,14)9(11(15,16)17)7-18-19-20(9)21-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyJHJKBADCWIWVFD-UHFFFAOYSA-N
MW313.20 g/mol
LogP3.66
Rot. Bonds3

About 1-phenylmethoxy-5,5-bis(trifluoromethyl)-4H-triazole

1-phenylmethoxy-5,5-bis(trifluoromethyl)-4H-triazole (PubChem CID 14894319) has the molecular formula C11H9F6N3O and a molecular weight of 313.20 g/mol. Its IUPAC name is 1-phenylmethoxy-5,5-bis(trifluoromethyl)-4H-triazole.

Molecular Properties

Compound Name1-phenylmethoxy-5,5-bis(trifluoromethyl)-4H-triazole
PubChem CID14894319
Molecular FormulaC11H9F6N3O
Molecular Weight313.20 g/mol
Exact Mass313.06
IUPAC Name1-phenylmethoxy-5,5-bis(trifluoromethyl)-4H-triazole
SMILESFC(F)(F)C1(C(F)(F)F)CN=NN1OCc1ccccc1
InChIInChI=1S/C11H9F6N3O/c12-10(13,14)9(11(15,16)17)7-18-19-20(9)21-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyJHJKBADCWIWVFD-UHFFFAOYSA-N
XLogP3.66
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-phenylmethoxy-5,5-bis(trifluoromethyl)-4H-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 1-phenylmethoxy-5,5-bis(trifluoromethyl)-4H-triazole?
The IUPAC name of 1-phenylmethoxy-5,5-bis(trifluoromethyl)-4H-triazole (CID 14894319) is 1-phenylmethoxy-5,5-bis(trifluoromethyl)-4H-triazole.
What is the SMILES notation for 1-phenylmethoxy-5,5-bis(trifluoromethyl)-4H-triazole?
The canonical SMILES for 1-phenylmethoxy-5,5-bis(trifluoromethyl)-4H-triazole is FC(F)(F)C1(C(F)(F)F)CN=NN1OCc1ccccc1.
What is the InChIKey of 1-phenylmethoxy-5,5-bis(trifluoromethyl)-4H-triazole?
The InChIKey is JHJKBADCWIWVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F6N3O/c12-10(13,14)9(11(15,16)17)7-18-19-20(9)21-6-8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of 1-phenylmethoxy-5,5-bis(trifluoromethyl)-4H-triazole?
1-phenylmethoxy-5,5-bis(trifluoromethyl)-4H-triazole has a molecular weight of 313.20 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylmethoxy-5,5-bis(trifluoromethyl)-4H-triazole is sourced from PubChem (CID 14894319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).