2-[(4-chlorophenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C18H14ClN5O — CID 3357859

IUPAC2-[(4-chlorophenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccccc2)nc2nc(NCc3ccc(Cl)cc3)[nH]n12
InChIInChI=1S/C18H14ClN5O/c19-14-8-6-12(7-9-14)11-20-17-22-18-21-15(10-16(25)24(18)23-17)13-4-2-1-3-5-13/h1-10H,11H2,(H2,20,21,22,23)
InChIKeyGICLFOGFXGMDFU-UHFFFAOYSA-N
MW351.80 g/mol
LogP3.35
Rot. Bonds4

About 2-[(4-chlorophenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-[(4-chlorophenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 3357859) has the molecular formula C18H14ClN5O and a molecular weight of 351.80 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID3357859
Molecular FormulaC18H14ClN5O
Molecular Weight351.80 g/mol
Exact Mass351.09
IUPAC Name2-[(4-chlorophenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccccc2)nc2nc(NCc3ccc(Cl)cc3)[nH]n12
InChIInChI=1S/C18H14ClN5O/c19-14-8-6-12(7-9-14)11-20-17-22-18-21-15(10-16(25)24(18)23-17)13-4-2-1-3-5-13/h1-10H,11H2,(H2,20,21,22,23)
InChIKeyGICLFOGFXGMDFU-UHFFFAOYSA-N
XLogP3.35
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.80
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-[(4-chlorophenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 3357859) is 2-[(4-chlorophenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-[(4-chlorophenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(-c2ccccc2)nc2nc(NCc3ccc(Cl)cc3)[nH]n12.
What is the InChIKey of 2-[(4-chlorophenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is GICLFOGFXGMDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O/c19-14-8-6-12(7-9-14)11-20-17-22-18-21-15(10-16(25)24(18)23-17)13-4-2-1-3-5-13/h1-10H,11H2,(H2,20,21,22,23).
What are the key properties of 2-[(4-chlorophenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-[(4-chlorophenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 351.80 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 3357859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).