[1-(4-chlorophenyl)-5-(trifluoromethyl)triazol-4-yl]-phenylmethanone

C16H9ClF3N3O — CID 91926658

IUPAC[1-(4-chlorophenyl)-5-(trifluoromethyl)triazol-4-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1nnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C16H9ClF3N3O/c17-11-6-8-12(9-7-11)23-15(16(18,19)20)13(21-22-23)14(24)10-4-2-1-3-5-10/h1-9H
InChIKeyVTSYBXIQCXSCPI-UHFFFAOYSA-N
MW351.72 g/mol
LogP4.17
Rot. Bonds3

About [1-(4-chlorophenyl)-5-(trifluoromethyl)triazol-4-yl]-phenylmethanone

[1-(4-chlorophenyl)-5-(trifluoromethyl)triazol-4-yl]-phenylmethanone (PubChem CID 91926658) has the molecular formula C16H9ClF3N3O and a molecular weight of 351.72 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-5-(trifluoromethyl)triazol-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-5-(trifluoromethyl)triazol-4-yl]-phenylmethanone
PubChem CID91926658
Molecular FormulaC16H9ClF3N3O
Molecular Weight351.72 g/mol
Exact Mass351.04
IUPAC Name[1-(4-chlorophenyl)-5-(trifluoromethyl)triazol-4-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1nnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C16H9ClF3N3O/c17-11-6-8-12(9-7-11)23-15(16(18,19)20)13(21-22-23)14(24)10-4-2-1-3-5-10/h1-9H
InChIKeyVTSYBXIQCXSCPI-UHFFFAOYSA-N
XLogP4.17
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.72
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-5-(trifluoromethyl)triazol-4-yl]-phenylmethanone?
The IUPAC name of [1-(4-chlorophenyl)-5-(trifluoromethyl)triazol-4-yl]-phenylmethanone (CID 91926658) is [1-(4-chlorophenyl)-5-(trifluoromethyl)triazol-4-yl]-phenylmethanone.
What is the SMILES notation for [1-(4-chlorophenyl)-5-(trifluoromethyl)triazol-4-yl]-phenylmethanone?
The canonical SMILES for [1-(4-chlorophenyl)-5-(trifluoromethyl)triazol-4-yl]-phenylmethanone is O=C(c1ccccc1)c1nnn(-c2ccc(Cl)cc2)c1C(F)(F)F.
What is the InChIKey of [1-(4-chlorophenyl)-5-(trifluoromethyl)triazol-4-yl]-phenylmethanone?
The InChIKey is VTSYBXIQCXSCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF3N3O/c17-11-6-8-12(9-7-11)23-15(16(18,19)20)13(21-22-23)14(24)10-4-2-1-3-5-10/h1-9H.
What are the key properties of [1-(4-chlorophenyl)-5-(trifluoromethyl)triazol-4-yl]-phenylmethanone?
[1-(4-chlorophenyl)-5-(trifluoromethyl)triazol-4-yl]-phenylmethanone has a molecular weight of 351.72 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-5-(trifluoromethyl)triazol-4-yl]-phenylmethanone is sourced from PubChem (CID 91926658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).