3-[(4-chlorophenyl)methyl]-6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one

C22H19ClN6O2 — CID 3244254

IUPAC3-[(4-chlorophenyl)methyl]-6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
SMILESO=C(Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O)N1CCCc2ccccc21
InChIInChI=1S/C22H19ClN6O2/c23-17-9-7-15(8-10-17)12-29-21-20(25-26-29)22(31)27(14-24-21)13-19(30)28-11-3-5-16-4-1-2-6-18(16)28/h1-2,4,6-10,14H,3,5,11-13H2
InChIKeyHHZSFXWTLZAKOK-UHFFFAOYSA-N
MW434.89 g/mol
LogP2.67
Rot. Bonds4

About 3-[(4-chlorophenyl)methyl]-6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one

3-[(4-chlorophenyl)methyl]-6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 3244254) has the molecular formula C22H19ClN6O2 and a molecular weight of 434.89 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID3244254
Molecular FormulaC22H19ClN6O2
Molecular Weight434.89 g/mol
Exact Mass434.13
IUPAC Name3-[(4-chlorophenyl)methyl]-6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
SMILESO=C(Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O)N1CCCc2ccccc21
InChIInChI=1S/C22H19ClN6O2/c23-17-9-7-15(8-10-17)12-29-21-20(25-26-29)22(31)27(14-24-21)13-19(30)28-11-3-5-16-4-1-2-6-18(16)28/h1-2,4,6-10,14H,3,5,11-13H2
InChIKeyHHZSFXWTLZAKOK-UHFFFAOYSA-N
XLogP2.67
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.89
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one (CID 3244254) is 3-[(4-chlorophenyl)methyl]-6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one is O=C(Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O)N1CCCc2ccccc21.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is HHZSFXWTLZAKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN6O2/c23-17-9-7-15(8-10-17)12-29-21-20(25-26-29)22(31)27(14-24-21)13-19(30)28-11-3-5-16-4-1-2-6-18(16)28/h1-2,4,6-10,14H,3,5,11-13H2.
What are the key properties of 3-[(4-chlorophenyl)methyl]-6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one?
3-[(4-chlorophenyl)methyl]-6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 434.89 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 3244254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).