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

C18H13ClN4O — CID 155530070

IUPAC5-[(4-chlorophenyl)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(Cc2ccc(Cl)cc2)nc2nc(-c3ccccc3)[nH]n12
InChIInChI=1S/C18H13ClN4O/c19-14-8-6-12(7-9-14)10-15-11-16(24)23-18(20-15)21-17(22-23)13-4-2-1-3-5-13/h1-9,11H,10H2,(H,20,21,22)
InChIKeyNJCGLYYAPMJZLT-UHFFFAOYSA-N
MW336.78 g/mol
LogP3.33
Rot. Bonds3

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

5-[(4-chlorophenyl)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 155530070) has the molecular formula C18H13ClN4O and a molecular weight of 336.78 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID155530070
Molecular FormulaC18H13ClN4O
Molecular Weight336.78 g/mol
Exact Mass336.08
IUPAC Name5-[(4-chlorophenyl)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(Cc2ccc(Cl)cc2)nc2nc(-c3ccccc3)[nH]n12
InChIInChI=1S/C18H13ClN4O/c19-14-8-6-12(7-9-14)10-15-11-16(24)23-18(20-15)21-17(22-23)13-4-2-1-3-5-13/h1-9,11H,10H2,(H,20,21,22)
InChIKeyNJCGLYYAPMJZLT-UHFFFAOYSA-N
XLogP3.33
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 53.33
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-Chlorophenyl)-6-ethyl-5-methylpyrazolo[1,5-a]pyrimidin-7(1h)-one
CID 761950
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

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 155530070) is 5-[(4-chlorophenyl)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(Cc2ccc(Cl)cc2)nc2nc(-c3ccccc3)[nH]n12.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is NJCGLYYAPMJZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O/c19-14-8-6-12(7-9-14)10-15-11-16(24)23-18(20-15)21-17(22-23)13-4-2-1-3-5-13/h1-9,11H,10H2,(H,20,21,22).
What are the key properties of 5-[(4-chlorophenyl)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[(4-chlorophenyl)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 336.78 g/mol, XLogP of 3.33, 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-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 155530070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).