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

C18H16ClFN4O — CID 136683774

IUPAC3-[2-(4-chlorophenyl)ethylamino]-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(NCCc2ccc(Cl)cc2)nnc1Cc1ccc(F)cc1
InChIInChI=1S/C18H16ClFN4O/c19-14-5-1-12(2-6-14)9-10-21-18-22-17(25)16(23-24-18)11-13-3-7-15(20)8-4-13/h1-8H,9-11H2,(H2,21,22,24,25)
InChIKeySFAREESVMKZULO-UHFFFAOYSA-N
MW358.80 g/mol
LogP3.20
Rot. Bonds6

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

3-[2-(4-chlorophenyl)ethylamino]-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one (PubChem CID 136683774) has the molecular formula C18H16ClFN4O and a molecular weight of 358.80 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)ethylamino]-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)ethylamino]-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one
PubChem CID136683774
Molecular FormulaC18H16ClFN4O
Molecular Weight358.80 g/mol
Exact Mass358.10
IUPAC Name3-[2-(4-chlorophenyl)ethylamino]-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(NCCc2ccc(Cl)cc2)nnc1Cc1ccc(F)cc1
InChIInChI=1S/C18H16ClFN4O/c19-14-5-1-12(2-6-14)9-10-21-18-22-17(25)16(23-24-18)11-13-3-7-15(20)8-4-13/h1-8H,9-11H2,(H2,21,22,24,25)
InChIKeySFAREESVMKZULO-UHFFFAOYSA-N
XLogP3.20
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.80
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)ethylamino]-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[2-(4-chlorophenyl)ethylamino]-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one (CID 136683774) is 3-[2-(4-chlorophenyl)ethylamino]-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[2-(4-chlorophenyl)ethylamino]-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[2-(4-chlorophenyl)ethylamino]-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one is O=c1[nH]c(NCCc2ccc(Cl)cc2)nnc1Cc1ccc(F)cc1.
What is the InChIKey of 3-[2-(4-chlorophenyl)ethylamino]-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one?
The InChIKey is SFAREESVMKZULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O/c19-14-5-1-12(2-6-14)9-10-21-18-22-17(25)16(23-24-18)11-13-3-7-15(20)8-4-13/h1-8H,9-11H2,(H2,21,22,24,25).
What are the key properties of 3-[2-(4-chlorophenyl)ethylamino]-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one?
3-[2-(4-chlorophenyl)ethylamino]-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one has a molecular weight of 358.80 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)ethylamino]-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136683774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).