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

C19H16ClN5O — CID 3239509

IUPAC3-[(4-chlorophenyl)methyl]-6-[(3-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCc1cccc(Cn2cnc3c(nnn3Cc3ccc(Cl)cc3)c2=O)c1
InChIInChI=1S/C19H16ClN5O/c1-13-3-2-4-15(9-13)10-24-12-21-18-17(19(24)26)22-23-25(18)11-14-5-7-16(20)8-6-14/h2-9,12H,10-11H2,1H3
InChIKeyMDKIBTFMJZGQHH-UHFFFAOYSA-N
MW365.82 g/mol
LogP3.05
Rot. Bonds4

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

3-[(4-chlorophenyl)methyl]-6-[(3-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 3239509) has the molecular formula C19H16ClN5O and a molecular weight of 365.82 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-6-[(3-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-6-[(3-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID3239509
Molecular FormulaC19H16ClN5O
Molecular Weight365.82 g/mol
Exact Mass365.10
IUPAC Name3-[(4-chlorophenyl)methyl]-6-[(3-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCc1cccc(Cn2cnc3c(nnn3Cc3ccc(Cl)cc3)c2=O)c1
InChIInChI=1S/C19H16ClN5O/c1-13-3-2-4-15(9-13)10-24-12-21-18-17(19(24)26)22-23-25(18)11-14-5-7-16(20)8-6-14/h2-9,12H,10-11H2,1H3
InChIKeyMDKIBTFMJZGQHH-UHFFFAOYSA-N
XLogP3.05
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-6-[(3-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-6-[(3-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one (CID 3239509) is 3-[(4-chlorophenyl)methyl]-6-[(3-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-6-[(3-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-6-[(3-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one is Cc1cccc(Cn2cnc3c(nnn3Cc3ccc(Cl)cc3)c2=O)c1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-6-[(3-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is MDKIBTFMJZGQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O/c1-13-3-2-4-15(9-13)10-24-12-21-18-17(19(24)26)22-23-25(18)11-14-5-7-16(20)8-6-14/h2-9,12H,10-11H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)methyl]-6-[(3-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
3-[(4-chlorophenyl)methyl]-6-[(3-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 365.82 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-6-[(3-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 3239509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).