4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-prop-2-enoxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C15H14ClN5O2 — CID 118594668

IUPAC4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-prop-2-enoxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESC=CCOc1nc2n(Cc3ccc(Cl)nc3)c(C)cc(=O)n2n1
InChIInChI=1S/C15H14ClN5O2/c1-3-6-23-14-18-15-20(9-11-4-5-12(16)17-8-11)10(2)7-13(22)21(15)19-14/h3-5,7-8H,1,6,9H2,2H3
InChIKeyOQUPLTRMUMAKSA-UHFFFAOYSA-N
MW331.76 g/mol
LogP1.86
Rot. Bonds5

About 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-prop-2-enoxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-prop-2-enoxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 118594668) has the molecular formula C15H14ClN5O2 and a molecular weight of 331.76 g/mol. Its IUPAC name is 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-prop-2-enoxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-prop-2-enoxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID118594668
Molecular FormulaC15H14ClN5O2
Molecular Weight331.76 g/mol
Exact Mass331.08
IUPAC Name4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-prop-2-enoxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESC=CCOc1nc2n(Cc3ccc(Cl)nc3)c(C)cc(=O)n2n1
InChIInChI=1S/C15H14ClN5O2/c1-3-6-23-14-18-15-20(9-11-4-5-12(16)17-8-11)10(2)7-13(22)21(15)19-14/h3-5,7-8H,1,6,9H2,2H3
InChIKeyOQUPLTRMUMAKSA-UHFFFAOYSA-N
XLogP1.86
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-prop-2-enoxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-one with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl (Z)-3-[3-(5-chloro-3-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503845
N-(4-((6-chloropyridin-3-yl)methyl)-5-methyl-2-(methylthio)-[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-ylidene)-2,2,2-trifluoroacetamide
CID 118589529
4-[(6-Chloro-3-pyridinyl)methyl]-6-fluoro-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 118594556
4-[(6-Chloropyridin-3-yl)methyl]-5-methyl-2-(4,4,4-trifluorobutylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 118594564
4-[(6-Chloropyridin-3-yl)methyl]-5-methyl-2-(3,3,3-trifluoropropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 118594580
4-[(6-Chloropyridin-3-yl)methyl]-5-methyl-2-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 118594584
4-[(6-Chloropyridin-3-yl)methyl]-5-methyl-2-(2,2,2-trifluoroethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 118594590
4-[(6-Chloro-3-pyridinyl)methyl]-2-(2-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 118594595
4-[(6-Chloropyridin-3-yl)methyl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 118594596
4-[(6-Chloropyridin-3-yl)methyl]-5-methyl-2-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 118594602
4-[(6-Chloropyridin-3-yl)methyl]-2-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 118594609
4-[(6-Chloropyridin-3-yl)methyl]-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 118594623

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-prop-2-enoxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-prop-2-enoxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 118594668) is 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-prop-2-enoxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-prop-2-enoxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-prop-2-enoxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is C=CCOc1nc2n(Cc3ccc(Cl)nc3)c(C)cc(=O)n2n1.
What is the InChIKey of 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-prop-2-enoxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is OQUPLTRMUMAKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5O2/c1-3-6-23-14-18-15-20(9-11-4-5-12(16)17-8-11)10(2)7-13(22)21(15)19-14/h3-5,7-8H,1,6,9H2,2H3.
What are the key properties of 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-prop-2-enoxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-prop-2-enoxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 331.76 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-prop-2-enoxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 118594668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).