(1-benzyltriazol-4-yl)-(4-fluorophenyl)methanone

C16H12FN3O — CID 102052108

IUPAC(1-benzyltriazol-4-yl)-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C16H12FN3O/c17-14-8-6-13(7-9-14)16(21)15-11-20(19-18-15)10-12-4-2-1-3-5-12/h1-9,11H,10H2
InChIKeyVYVWDYRLXNERJR-UHFFFAOYSA-N
MW281.29 g/mol
LogP2.70
Rot. Bonds4

About (1-benzyltriazol-4-yl)-(4-fluorophenyl)methanone

(1-benzyltriazol-4-yl)-(4-fluorophenyl)methanone (PubChem CID 102052108) has the molecular formula C16H12FN3O and a molecular weight of 281.29 g/mol. Its IUPAC name is (1-benzyltriazol-4-yl)-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name(1-benzyltriazol-4-yl)-(4-fluorophenyl)methanone
PubChem CID102052108
Molecular FormulaC16H12FN3O
Molecular Weight281.29 g/mol
Exact Mass281.10
IUPAC Name(1-benzyltriazol-4-yl)-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C16H12FN3O/c17-14-8-6-13(7-9-14)16(21)15-11-20(19-18-15)10-12-4-2-1-3-5-12/h1-9,11H,10H2
InChIKeyVYVWDYRLXNERJR-UHFFFAOYSA-N
XLogP2.70
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-benzyltriazol-4-yl)-(4-fluorophenyl)methanone?
The IUPAC name of (1-benzyltriazol-4-yl)-(4-fluorophenyl)methanone (CID 102052108) is (1-benzyltriazol-4-yl)-(4-fluorophenyl)methanone.
What is the SMILES notation for (1-benzyltriazol-4-yl)-(4-fluorophenyl)methanone?
The canonical SMILES for (1-benzyltriazol-4-yl)-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)c1cn(Cc2ccccc2)nn1.
What is the InChIKey of (1-benzyltriazol-4-yl)-(4-fluorophenyl)methanone?
The InChIKey is VYVWDYRLXNERJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O/c17-14-8-6-13(7-9-14)16(21)15-11-20(19-18-15)10-12-4-2-1-3-5-12/h1-9,11H,10H2.
What are the key properties of (1-benzyltriazol-4-yl)-(4-fluorophenyl)methanone?
(1-benzyltriazol-4-yl)-(4-fluorophenyl)methanone has a molecular weight of 281.29 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyltriazol-4-yl)-(4-fluorophenyl)methanone is sourced from PubChem (CID 102052108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).