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

C18H20ClN5O — CID 23613940

IUPAC5-(azepan-1-ylmethyl)-2-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CN2CCCCCC2)nc2nc(-c3ccc(Cl)cc3)[nH]n12
InChIInChI=1S/C18H20ClN5O/c19-14-7-5-13(6-8-14)17-21-18-20-15(11-16(25)24(18)22-17)12-23-9-3-1-2-4-10-23/h5-8,11H,1-4,9-10,12H2,(H,20,21,22)
InChIKeyYSXMZJBTUSQTOK-UHFFFAOYSA-N
MW357.85 g/mol
LogP3.11
Rot. Bonds3

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

5-(azepan-1-ylmethyl)-2-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 23613940) has the molecular formula C18H20ClN5O and a molecular weight of 357.85 g/mol. Its IUPAC name is 5-(azepan-1-ylmethyl)-2-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(azepan-1-ylmethyl)-2-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID23613940
Molecular FormulaC18H20ClN5O
Molecular Weight357.85 g/mol
Exact Mass357.14
IUPAC Name5-(azepan-1-ylmethyl)-2-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CN2CCCCCC2)nc2nc(-c3ccc(Cl)cc3)[nH]n12
InChIInChI=1S/C18H20ClN5O/c19-14-7-5-13(6-8-14)17-21-18-20-15(11-16(25)24(18)22-17)12-23-9-3-1-2-4-10-23/h5-8,11H,1-4,9-10,12H2,(H,20,21,22)
InChIKeyYSXMZJBTUSQTOK-UHFFFAOYSA-N
XLogP3.11
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.85
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-Butyl-2-[(4-Chloro-2-Fluorobenzyl)amino]-7-Oxo-4,7-Dihydropyrazolo[1,5-A]pyrimidine-3-Carbonitrile
CID 122190020
2-[(4-Chlorobenzyl)amino]-7-Oxo-5-Propyl-4,7-Dihydropyrazolo[1,5-A]pyrimidine-3-Carbonitrile
CID 122190028
5-benzyl-2-[(4-chlorophenyl)methylamino]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 122190030
5-butyl-2-[(4-chlorophenyl)methylamino]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 122190032
2-[(4-chlorophenyl)methylamino]-5-(2-methylpropyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 122190033
2-[(4-chlorophenyl)methylamino]-5-(3-methylbutyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 122190034
2-[2-(4-chlorophenyl)ethylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 122190037
GABAA receptor agent 7
CID 155530070
2-((4-Chlorobenzyl)amino)-5-propyl-[1,2,4]triazolo[1,5-A]pyrimidin-7(4H)-one
CID 2027971
2-(4-chlorophenyl)-5,6-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 2039206
2-[(4-chlorophenyl)methylamino]-5-ethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 122190031
5-(4-chlorophenyl)-2-hexyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
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Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylmethyl)-2-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(azepan-1-ylmethyl)-2-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 23613940) is 5-(azepan-1-ylmethyl)-2-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(azepan-1-ylmethyl)-2-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(azepan-1-ylmethyl)-2-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(CN2CCCCCC2)nc2nc(-c3ccc(Cl)cc3)[nH]n12.
What is the InChIKey of 5-(azepan-1-ylmethyl)-2-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is YSXMZJBTUSQTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O/c19-14-7-5-13(6-8-14)17-21-18-20-15(11-16(25)24(18)22-17)12-23-9-3-1-2-4-10-23/h5-8,11H,1-4,9-10,12H2,(H,20,21,22).
What are the key properties of 5-(azepan-1-ylmethyl)-2-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-(azepan-1-ylmethyl)-2-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 357.85 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylmethyl)-2-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 23613940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).