7,8-bis(4-chlorophenyl)-2-ethyl-5-[methyl(pyridin-2-yl)amino]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C25H20Cl2N6O — CID 69209918

IUPAC7,8-bis(4-chlorophenyl)-2-ethyl-5-[methyl(pyridin-2-yl)amino]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)nc(N(C)c3ccccn3)n2c1=O
InChIInChI=1S/C25H20Cl2N6O/c1-3-32-25(34)33-23(30-32)21(16-7-11-18(26)12-8-16)22(17-9-13-19(27)14-10-17)29-24(33)31(2)20-6-4-5-15-28-20/h4-15H,3H2,1-2H3
InChIKeyKZLFXHCGCKIWNL-UHFFFAOYSA-N
MW491.38 g/mol
LogP5.71
Rot. Bonds5

About 7,8-bis(4-chlorophenyl)-2-ethyl-5-[methyl(pyridin-2-yl)amino]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7,8-bis(4-chlorophenyl)-2-ethyl-5-[methyl(pyridin-2-yl)amino]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 69209918) has the molecular formula C25H20Cl2N6O and a molecular weight of 491.38 g/mol. Its IUPAC name is 7,8-bis(4-chlorophenyl)-2-ethyl-5-[methyl(pyridin-2-yl)amino]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7,8-bis(4-chlorophenyl)-2-ethyl-5-[methyl(pyridin-2-yl)amino]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID69209918
Molecular FormulaC25H20Cl2N6O
Molecular Weight491.38 g/mol
Exact Mass490.11
IUPAC Name7,8-bis(4-chlorophenyl)-2-ethyl-5-[methyl(pyridin-2-yl)amino]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)nc(N(C)c3ccccn3)n2c1=O
InChIInChI=1S/C25H20Cl2N6O/c1-3-32-25(34)33-23(30-32)21(16-7-11-18(26)12-8-16)22(17-9-13-19(27)14-10-17)29-24(33)31(2)20-6-4-5-15-28-20/h4-15H,3H2,1-2H3
InChIKeyKZLFXHCGCKIWNL-UHFFFAOYSA-N
XLogP5.71
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.38
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7,8-bis(4-chlorophenyl)-2-ethyl-5-[methyl(pyridin-2-yl)amino]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7,8-bis(4-chlorophenyl)-2-ethyl-5-[methyl(pyridin-2-yl)amino]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 69209918) is 7,8-bis(4-chlorophenyl)-2-ethyl-5-[methyl(pyridin-2-yl)amino]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7,8-bis(4-chlorophenyl)-2-ethyl-5-[methyl(pyridin-2-yl)amino]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7,8-bis(4-chlorophenyl)-2-ethyl-5-[methyl(pyridin-2-yl)amino]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is CCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)nc(N(C)c3ccccn3)n2c1=O.
What is the InChIKey of 7,8-bis(4-chlorophenyl)-2-ethyl-5-[methyl(pyridin-2-yl)amino]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is KZLFXHCGCKIWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N6O/c1-3-32-25(34)33-23(30-32)21(16-7-11-18(26)12-8-16)22(17-9-13-19(27)14-10-17)29-24(33)31(2)20-6-4-5-15-28-20/h4-15H,3H2,1-2H3.
What are the key properties of 7,8-bis(4-chlorophenyl)-2-ethyl-5-[methyl(pyridin-2-yl)amino]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7,8-bis(4-chlorophenyl)-2-ethyl-5-[methyl(pyridin-2-yl)amino]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 491.38 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-bis(4-chlorophenyl)-2-ethyl-5-[methyl(pyridin-2-yl)amino]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 69209918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).