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

C19H16ClN5O — CID 7476445

IUPAC6-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)triazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(-n2nnc3c(=O)n(Cc4ccc(Cl)cc4)cnc32)cc1C
InChIInChI=1S/C19H16ClN5O/c1-12-3-8-16(9-13(12)2)25-18-17(22-23-25)19(26)24(11-21-18)10-14-4-6-15(20)7-5-14/h3-9,11H,10H2,1-2H3
InChIKeyHGFYWVZUEDLDHK-UHFFFAOYSA-N
MW365.82 g/mol
LogP3.30
Rot. Bonds3

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

6-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)triazolo[4,5-d]pyrimidin-7-one (PubChem CID 7476445) has the molecular formula C19H16ClN5O and a molecular weight of 365.82 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)triazolo[4,5-d]pyrimidin-7-one
PubChem CID7476445
Molecular FormulaC19H16ClN5O
Molecular Weight365.82 g/mol
Exact Mass365.10
IUPAC Name6-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)triazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(-n2nnc3c(=O)n(Cc4ccc(Cl)cc4)cnc32)cc1C
InChIInChI=1S/C19H16ClN5O/c1-12-3-8-16(9-13(12)2)25-18-17(22-23-25)19(26)24(11-21-18)10-14-4-6-15(20)7-5-14/h3-9,11H,10H2,1-2H3
InChIKeyHGFYWVZUEDLDHK-UHFFFAOYSA-N
XLogP3.30
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)triazolo[4,5-d]pyrimidin-7-one (CID 7476445) is 6-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)triazolo[4,5-d]pyrimidin-7-one is Cc1ccc(-n2nnc3c(=O)n(Cc4ccc(Cl)cc4)cnc32)cc1C.
What is the InChIKey of 6-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is HGFYWVZUEDLDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O/c1-12-3-8-16(9-13(12)2)25-18-17(22-23-25)19(26)24(11-21-18)10-14-4-6-15(20)7-5-14/h3-9,11H,10H2,1-2H3.
What are the key properties of 6-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)triazolo[4,5-d]pyrimidin-7-one?
6-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 365.82 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 7476445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).