1-chloro-5-methyl-2,3-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C6H7ClN4O — CID 135621439

IUPAC1-chloro-5-methyl-2,3-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2c(n1)NCN2Cl
InChIInChI=1S/C6H7ClN4O/c1-4-2-5(12)11-6(9-4)8-3-10(11)7/h2H,3H2,1H3,(H,8,9)
InChIKeyWRNHOFXQGJMVFA-UHFFFAOYSA-N
MW186.60 g/mol
LogP0.03
Rot. Bonds

About 1-chloro-5-methyl-2,3-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

1-chloro-5-methyl-2,3-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 135621439) has the molecular formula C6H7ClN4O and a molecular weight of 186.60 g/mol. Its IUPAC name is 1-chloro-5-methyl-2,3-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name1-chloro-5-methyl-2,3-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID135621439
Molecular FormulaC6H7ClN4O
Molecular Weight186.60 g/mol
Exact Mass186.03
IUPAC Name1-chloro-5-methyl-2,3-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2c(n1)NCN2Cl
InChIInChI=1S/C6H7ClN4O/c1-4-2-5(12)11-6(9-4)8-3-10(11)7/h2H,3H2,1H3,(H,8,9)
InChIKeyWRNHOFXQGJMVFA-UHFFFAOYSA-N
XLogP0.03
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.60
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze 1-chloro-5-methyl-2,3-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-2,3-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-4-ium-7-one
CID 57102876
5-Methyl-1,3-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-dione
CID 135621438
1,5-Dimethyl-2,3-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 135758946
2-deuterio-5-methyl-3H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 168087843
5-methyl-2,3-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 136082451

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-methyl-2,3-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 1-chloro-5-methyl-2,3-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 135621439) is 1-chloro-5-methyl-2,3-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 1-chloro-5-methyl-2,3-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 1-chloro-5-methyl-2,3-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1cc(=O)n2c(n1)NCN2Cl.
What is the InChIKey of 1-chloro-5-methyl-2,3-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is WRNHOFXQGJMVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN4O/c1-4-2-5(12)11-6(9-4)8-3-10(11)7/h2H,3H2,1H3,(H,8,9).
What are the key properties of 1-chloro-5-methyl-2,3-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
1-chloro-5-methyl-2,3-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 186.60 g/mol, XLogP of 0.03, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-methyl-2,3-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 135621439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).