1-[1-benzyl-5-(trifluoromethyl)triazol-4-yl]ethanone

C12H10F3N3O — CID 91926717

IUPAC1-[1-benzyl-5-(trifluoromethyl)triazol-4-yl]ethanone
SMILESCC(=O)c1nnn(Cc2ccccc2)c1C(F)(F)F
InChIInChI=1S/C12H10F3N3O/c1-8(19)10-11(12(13,14)15)18(17-16-10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyIAPORMNORGOBSZ-UHFFFAOYSA-N
MW269.23 g/mol
LogP2.55
Rot. Bonds3

About 1-[1-benzyl-5-(trifluoromethyl)triazol-4-yl]ethanone

1-[1-benzyl-5-(trifluoromethyl)triazol-4-yl]ethanone (PubChem CID 91926717) has the molecular formula C12H10F3N3O and a molecular weight of 269.23 g/mol. Its IUPAC name is 1-[1-benzyl-5-(trifluoromethyl)triazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-benzyl-5-(trifluoromethyl)triazol-4-yl]ethanone
PubChem CID91926717
Molecular FormulaC12H10F3N3O
Molecular Weight269.23 g/mol
Exact Mass269.08
IUPAC Name1-[1-benzyl-5-(trifluoromethyl)triazol-4-yl]ethanone
SMILESCC(=O)c1nnn(Cc2ccccc2)c1C(F)(F)F
InChIInChI=1S/C12H10F3N3O/c1-8(19)10-11(12(13,14)15)18(17-16-10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyIAPORMNORGOBSZ-UHFFFAOYSA-N
XLogP2.55
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-benzyl-5-(trifluoromethyl)triazol-4-yl]ethanone?
The IUPAC name of 1-[1-benzyl-5-(trifluoromethyl)triazol-4-yl]ethanone (CID 91926717) is 1-[1-benzyl-5-(trifluoromethyl)triazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-benzyl-5-(trifluoromethyl)triazol-4-yl]ethanone?
The canonical SMILES for 1-[1-benzyl-5-(trifluoromethyl)triazol-4-yl]ethanone is CC(=O)c1nnn(Cc2ccccc2)c1C(F)(F)F.
What is the InChIKey of 1-[1-benzyl-5-(trifluoromethyl)triazol-4-yl]ethanone?
The InChIKey is IAPORMNORGOBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O/c1-8(19)10-11(12(13,14)15)18(17-16-10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3.
What are the key properties of 1-[1-benzyl-5-(trifluoromethyl)triazol-4-yl]ethanone?
1-[1-benzyl-5-(trifluoromethyl)triazol-4-yl]ethanone has a molecular weight of 269.23 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzyl-5-(trifluoromethyl)triazol-4-yl]ethanone is sourced from PubChem (CID 91926717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).