3-(3-chlorophenyl)-6-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one

C18H14ClN5O — CID 20869665

IUPAC3-(3-chlorophenyl)-6-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(Cn2cnc3c(nnn3-c3cccc(Cl)c3)c2=O)cc1
InChIInChI=1S/C18H14ClN5O/c1-12-5-7-13(8-6-12)10-23-11-20-17-16(18(23)25)21-22-24(17)15-4-2-3-14(19)9-15/h2-9,11H,10H2,1H3
InChIKeyGMYOHPNALKAQHG-UHFFFAOYSA-N
MW351.80 g/mol
LogP2.99
Rot. Bonds3

About 3-(3-chlorophenyl)-6-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one

3-(3-chlorophenyl)-6-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 20869665) has the molecular formula C18H14ClN5O and a molecular weight of 351.80 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-6-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)-6-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID20869665
Molecular FormulaC18H14ClN5O
Molecular Weight351.80 g/mol
Exact Mass351.09
IUPAC Name3-(3-chlorophenyl)-6-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(Cn2cnc3c(nnn3-c3cccc(Cl)c3)c2=O)cc1
InChIInChI=1S/C18H14ClN5O/c1-12-5-7-13(8-6-12)10-23-11-20-17-16(18(23)25)21-22-24(17)15-4-2-3-14(19)9-15/h2-9,11H,10H2,1H3
InChIKeyGMYOHPNALKAQHG-UHFFFAOYSA-N
XLogP2.99
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.80
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-chlorophenyl)-6-[(2-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 20869662
6-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)triazolo[4,5-d]pyrimidin-7-one
CID 7476445
6-[(4-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-7-one
CID 7476651
3-(4-fluorophenyl)-6-[(3-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 20869627
6-[(2,4-dichlorophenyl)methyl]-3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one
CID 7475995
6-[(2,4-dichlorophenyl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one
CID 7159336
3-(3-methylphenyl)-6-(naphthalen-1-ylmethyl)triazolo[4,5-d]pyrimidin-7-one
CID 7476241
3-(3-fluorophenyl)-6-[(4-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 7475957
3-(3-chloro-4-methylphenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 40865322
3-phenyl-6-[[4-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 7111163
6-[(2-chlorophenyl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one
CID 7159317
ethyl 2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 5310280

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-6-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(3-chlorophenyl)-6-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one (CID 20869665) is 3-(3-chlorophenyl)-6-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(3-chlorophenyl)-6-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(3-chlorophenyl)-6-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one is Cc1ccc(Cn2cnc3c(nnn3-c3cccc(Cl)c3)c2=O)cc1.
What is the InChIKey of 3-(3-chlorophenyl)-6-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is GMYOHPNALKAQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O/c1-12-5-7-13(8-6-12)10-23-11-20-17-16(18(23)25)21-22-24(17)15-4-2-3-14(19)9-15/h2-9,11H,10H2,1H3.
What are the key properties of 3-(3-chlorophenyl)-6-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
3-(3-chlorophenyl)-6-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 351.80 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-6-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 20869665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).