5-cyclobutyl-3-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one

C22H16Cl3N5O2 — CID 162354798

IUPAC5-cyclobutyl-3-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=C(c1ccc(Cl)cc1)c1c(Cl)cc(Cn2nnc3c(=O)[nH]c(C4CCC4)nc32)cc1Cl
InChIInChI=1S/C22H16Cl3N5O2/c23-14-6-4-12(5-7-14)19(31)17-15(24)8-11(9-16(17)25)10-30-21-18(28-29-30)22(32)27-20(26-21)13-2-1-3-13/h4-9,13H,1-3,10H2,(H,26,27,32)
InChIKeyQIVJYJDYZAYKFU-UHFFFAOYSA-N
MW488.76 g/mol
LogP5.02
Rot. Bonds5

About 5-cyclobutyl-3-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one

5-cyclobutyl-3-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 162354798) has the molecular formula C22H16Cl3N5O2 and a molecular weight of 488.76 g/mol. Its IUPAC name is 5-cyclobutyl-3-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-cyclobutyl-3-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID162354798
Molecular FormulaC22H16Cl3N5O2
Molecular Weight488.76 g/mol
Exact Mass487.04
IUPAC Name5-cyclobutyl-3-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=C(c1ccc(Cl)cc1)c1c(Cl)cc(Cn2nnc3c(=O)[nH]c(C4CCC4)nc32)cc1Cl
InChIInChI=1S/C22H16Cl3N5O2/c23-14-6-4-12(5-7-14)19(31)17-15(24)8-11(9-16(17)25)10-30-21-18(28-29-30)22(32)27-20(26-21)13-2-1-3-13/h4-9,13H,1-3,10H2,(H,26,27,32)
InChIKeyQIVJYJDYZAYKFU-UHFFFAOYSA-N
XLogP5.02
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.76
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-(4-chlorobenzoyl)piperidin-3-yl]-3-[(3-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477671
5-[1-(3-chlorobenzoyl)piperidin-4-yl]-3-[(3-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477501
3-benzyl-5-[1-(3-chlorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135470114
5-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-[(3-ethoxyphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135584693
3-benzyl-5-piperidin-1-ium-4-yl-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135617351
3-benzyl-5-[1-(4-phenylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135462769
3-[(4-fluorophenyl)methyl]-5-piperidin-1-ium-4-yl-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135617353
5-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-3-[(2,6-dichlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135418151
5-[1-(cyclopentanecarbonyl)piperidin-4-yl]-3-[(2,6-dichlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135418152
3-[(3,5-difluorophenyl)methyl]-5-[1-(2-fluorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135584581
5-[1-(3-chlorobenzoyl)piperidin-4-yl]-3-(thiophen-3-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135584570
5-(1-benzoylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135450414

Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyl-3-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-cyclobutyl-3-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 162354798) is 5-cyclobutyl-3-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-cyclobutyl-3-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-cyclobutyl-3-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is O=C(c1ccc(Cl)cc1)c1c(Cl)cc(Cn2nnc3c(=O)[nH]c(C4CCC4)nc32)cc1Cl.
What is the InChIKey of 5-cyclobutyl-3-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is QIVJYJDYZAYKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl3N5O2/c23-14-6-4-12(5-7-14)19(31)17-15(24)8-11(9-16(17)25)10-30-21-18(28-29-30)22(32)27-20(26-21)13-2-1-3-13/h4-9,13H,1-3,10H2,(H,26,27,32).
What are the key properties of 5-cyclobutyl-3-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
5-cyclobutyl-3-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 488.76 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyl-3-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 162354798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).