6-(4-chlorophenyl)-5-(diethylamino)-3-phenyltriazolo[4,5-d]pyrimidin-7-one

C20H19ClN6O — CID 11632614

IUPAC6-(4-chlorophenyl)-5-(diethylamino)-3-phenyltriazolo[4,5-d]pyrimidin-7-one
SMILESCCN(CC)c1nc2c(nnn2-c2ccccc2)c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN6O/c1-3-25(4-2)20-22-18-17(23-24-27(18)16-8-6-5-7-9-16)19(28)26(20)15-12-10-14(21)11-13-15/h5-13H,3-4H2,1-2H3
InChIKeyABMNGXYWZXZRFL-UHFFFAOYSA-N
MW394.87 g/mol
LogP3.47
Rot. Bonds5

About 6-(4-chlorophenyl)-5-(diethylamino)-3-phenyltriazolo[4,5-d]pyrimidin-7-one

6-(4-chlorophenyl)-5-(diethylamino)-3-phenyltriazolo[4,5-d]pyrimidin-7-one (PubChem CID 11632614) has the molecular formula C20H19ClN6O and a molecular weight of 394.87 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-5-(diethylamino)-3-phenyltriazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-5-(diethylamino)-3-phenyltriazolo[4,5-d]pyrimidin-7-one
PubChem CID11632614
Molecular FormulaC20H19ClN6O
Molecular Weight394.87 g/mol
Exact Mass394.13
IUPAC Name6-(4-chlorophenyl)-5-(diethylamino)-3-phenyltriazolo[4,5-d]pyrimidin-7-one
SMILESCCN(CC)c1nc2c(nnn2-c2ccccc2)c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN6O/c1-3-25(4-2)20-22-18-17(23-24-27(18)16-8-6-5-7-9-16)19(28)26(20)15-12-10-14(21)11-13-15/h5-13H,3-4H2,1-2H3
InChIKeyABMNGXYWZXZRFL-UHFFFAOYSA-N
XLogP3.47
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.87
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-5-(diethylamino)-3-phenyltriazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-(4-chlorophenyl)-5-(diethylamino)-3-phenyltriazolo[4,5-d]pyrimidin-7-one (CID 11632614) is 6-(4-chlorophenyl)-5-(diethylamino)-3-phenyltriazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-(4-chlorophenyl)-5-(diethylamino)-3-phenyltriazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-(4-chlorophenyl)-5-(diethylamino)-3-phenyltriazolo[4,5-d]pyrimidin-7-one is CCN(CC)c1nc2c(nnn2-c2ccccc2)c(=O)n1-c1ccc(Cl)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-5-(diethylamino)-3-phenyltriazolo[4,5-d]pyrimidin-7-one?
The InChIKey is ABMNGXYWZXZRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O/c1-3-25(4-2)20-22-18-17(23-24-27(18)16-8-6-5-7-9-16)19(28)26(20)15-12-10-14(21)11-13-15/h5-13H,3-4H2,1-2H3.
What are the key properties of 6-(4-chlorophenyl)-5-(diethylamino)-3-phenyltriazolo[4,5-d]pyrimidin-7-one?
6-(4-chlorophenyl)-5-(diethylamino)-3-phenyltriazolo[4,5-d]pyrimidin-7-one has a molecular weight of 394.87 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-5-(diethylamino)-3-phenyltriazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 11632614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).