2-[(2,4-dichlorophenyl)methylamino]-5-(2-phenylethyl)-6H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one

C19H16Cl2N6O — CID 162357232

IUPAC2-[(2,4-dichlorophenyl)methylamino]-5-(2-phenylethyl)-6H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one
SMILESO=c1[nH]c(CCc2ccccc2)nc2nc(NCc3ccc(Cl)cc3Cl)nn12
InChIInChI=1S/C19H16Cl2N6O/c20-14-8-7-13(15(21)10-14)11-22-17-25-18-23-16(24-19(28)27(18)26-17)9-6-12-4-2-1-3-5-12/h1-5,7-8,10H,6,9,11H2,(H2,22,23,24,25,26,28)
InChIKeyBPCUBJKIPDWQSV-UHFFFAOYSA-N
MW415.28 g/mol
LogP3.52
Rot. Bonds6

About 2-[(2,4-dichlorophenyl)methylamino]-5-(2-phenylethyl)-6H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one

2-[(2,4-dichlorophenyl)methylamino]-5-(2-phenylethyl)-6H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one (PubChem CID 162357232) has the molecular formula C19H16Cl2N6O and a molecular weight of 415.28 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methylamino]-5-(2-phenylethyl)-6H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methylamino]-5-(2-phenylethyl)-6H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one
PubChem CID162357232
Molecular FormulaC19H16Cl2N6O
Molecular Weight415.28 g/mol
Exact Mass414.08
IUPAC Name2-[(2,4-dichlorophenyl)methylamino]-5-(2-phenylethyl)-6H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one
SMILESO=c1[nH]c(CCc2ccccc2)nc2nc(NCc3ccc(Cl)cc3Cl)nn12
InChIInChI=1S/C19H16Cl2N6O/c20-14-8-7-13(15(21)10-14)11-22-17-25-18-23-16(24-19(28)27(18)26-17)9-6-12-4-2-1-3-5-12/h1-5,7-8,10H,6,9,11H2,(H2,22,23,24,25,26,28)
InChIKeyBPCUBJKIPDWQSV-UHFFFAOYSA-N
XLogP3.52
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.28
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methylamino]-5-(2-phenylethyl)-6H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one?
The IUPAC name of 2-[(2,4-dichlorophenyl)methylamino]-5-(2-phenylethyl)-6H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one (CID 162357232) is 2-[(2,4-dichlorophenyl)methylamino]-5-(2-phenylethyl)-6H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methylamino]-5-(2-phenylethyl)-6H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methylamino]-5-(2-phenylethyl)-6H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one is O=c1[nH]c(CCc2ccccc2)nc2nc(NCc3ccc(Cl)cc3Cl)nn12.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methylamino]-5-(2-phenylethyl)-6H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one?
The InChIKey is BPCUBJKIPDWQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N6O/c20-14-8-7-13(15(21)10-14)11-22-17-25-18-23-16(24-19(28)27(18)26-17)9-6-12-4-2-1-3-5-12/h1-5,7-8,10H,6,9,11H2,(H2,22,23,24,25,26,28).
What are the key properties of 2-[(2,4-dichlorophenyl)methylamino]-5-(2-phenylethyl)-6H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one?
2-[(2,4-dichlorophenyl)methylamino]-5-(2-phenylethyl)-6H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one has a molecular weight of 415.28 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methylamino]-5-(2-phenylethyl)-6H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one is sourced from PubChem (CID 162357232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).