5-[(4-chlorophenyl)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C19H15ClN4O — CID 155550337

IUPAC5-[(4-chlorophenyl)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1ccc(-c2nc3nc(Cc4ccc(Cl)cc4)cc(=O)n3[nH]2)cc1
InChIInChI=1S/C19H15ClN4O/c1-12-2-6-14(7-3-12)18-22-19-21-16(11-17(25)24(19)23-18)10-13-4-8-15(20)9-5-13/h2-9,11H,10H2,1H3,(H,21,22,23)
InChIKeySKBCEFGDQVWKMS-UHFFFAOYSA-N
MW350.81 g/mol
LogP3.64
Rot. Bonds3

About 5-[(4-chlorophenyl)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[(4-chlorophenyl)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 155550337) has the molecular formula C19H15ClN4O and a molecular weight of 350.81 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID155550337
Molecular FormulaC19H15ClN4O
Molecular Weight350.81 g/mol
Exact Mass350.09
IUPAC Name5-[(4-chlorophenyl)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1ccc(-c2nc3nc(Cc4ccc(Cl)cc4)cc(=O)n3[nH]2)cc1
InChIInChI=1S/C19H15ClN4O/c1-12-2-6-14(7-3-12)18-22-19-21-16(11-17(25)24(19)23-18)10-13-4-8-15(20)9-5-13/h2-9,11H,10H2,1H3,(H,21,22,23)
InChIKeySKBCEFGDQVWKMS-UHFFFAOYSA-N
XLogP3.64
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenyl)-2-methyl-5-propyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 753151
2-(4-Chloro-phenyl)-5-propyl-pyrazolo[1,5-a]pyrimidin-7-ol
CID 793394
CID 5715096
CID 5715096
2,5-diphenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 661929
3-(4-chlorophenyl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 753150
2-(4-Chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-ol
CID 819028
5-(4-chlorophenyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 16457428
5-(chloromethyl)-2-phenyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58447996
6-Benzyl-2-(4-chlorophenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
CID 2029494
3-(4-Chlorophenyl)-2-(trifluoromethyl)-5-(2,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 51357367
5-benzyl-2-[(4-chlorophenyl)methylamino]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 122190030
GABAA receptor agent 7
CID 155530070

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 155550337) is 5-[(4-chlorophenyl)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1ccc(-c2nc3nc(Cc4ccc(Cl)cc4)cc(=O)n3[nH]2)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is SKBCEFGDQVWKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O/c1-12-2-6-14(7-3-12)18-22-19-21-16(11-17(25)24(19)23-18)10-13-4-8-15(20)9-5-13/h2-9,11H,10H2,1H3,(H,21,22,23).
What are the key properties of 5-[(4-chlorophenyl)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[(4-chlorophenyl)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 350.81 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 155550337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).