5-[(4-chlorophenyl)methyl]-3-phenyl-1H-1,2,4-triazin-6-one

C16H12ClN3O — CID 2825639

IUPAC5-[(4-chlorophenyl)methyl]-3-phenyl-1H-1,2,4-triazin-6-one
SMILESO=c1[nH]nc(-c2ccccc2)nc1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H12ClN3O/c17-13-8-6-11(7-9-13)10-14-16(21)20-19-15(18-14)12-4-2-1-3-5-12/h1-9H,10H2,(H,20,21)
InChIKeyXRFZVQYALJCILC-UHFFFAOYSA-N
MW297.75 g/mol
LogP3.08
Rot. Bonds3

About 5-[(4-chlorophenyl)methyl]-3-phenyl-1H-1,2,4-triazin-6-one

5-[(4-chlorophenyl)methyl]-3-phenyl-1H-1,2,4-triazin-6-one (PubChem CID 2825639) has the molecular formula C16H12ClN3O and a molecular weight of 297.75 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-3-phenyl-1H-1,2,4-triazin-6-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-3-phenyl-1H-1,2,4-triazin-6-one
PubChem CID2825639
Molecular FormulaC16H12ClN3O
Molecular Weight297.75 g/mol
Exact Mass297.07
IUPAC Name5-[(4-chlorophenyl)methyl]-3-phenyl-1H-1,2,4-triazin-6-one
SMILESO=c1[nH]nc(-c2ccccc2)nc1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H12ClN3O/c17-13-8-6-11(7-9-13)10-14-16(21)20-19-15(18-14)12-4-2-1-3-5-12/h1-9H,10H2,(H,20,21)
InChIKeyXRFZVQYALJCILC-UHFFFAOYSA-N
XLogP3.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-3-phenyl-1H-1,2,4-triazin-6-one?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-3-phenyl-1H-1,2,4-triazin-6-one (CID 2825639) is 5-[(4-chlorophenyl)methyl]-3-phenyl-1H-1,2,4-triazin-6-one.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-3-phenyl-1H-1,2,4-triazin-6-one?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-3-phenyl-1H-1,2,4-triazin-6-one is O=c1[nH]nc(-c2ccccc2)nc1Cc1ccc(Cl)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-3-phenyl-1H-1,2,4-triazin-6-one?
The InChIKey is XRFZVQYALJCILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O/c17-13-8-6-11(7-9-13)10-14-16(21)20-19-15(18-14)12-4-2-1-3-5-12/h1-9H,10H2,(H,20,21).
What are the key properties of 5-[(4-chlorophenyl)methyl]-3-phenyl-1H-1,2,4-triazin-6-one?
5-[(4-chlorophenyl)methyl]-3-phenyl-1H-1,2,4-triazin-6-one has a molecular weight of 297.75 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-3-phenyl-1H-1,2,4-triazin-6-one is sourced from PubChem (CID 2825639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).