5-(chloromethyl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-7-one

C7H8ClN4O+ — CID 135974451

IUPAC5-(chloromethyl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-7-one
SMILESCc1[nH]n2c(=O)cc(CCl)nc2[nH+]1
InChIInChI=1S/C7H7ClN4O/c1-4-9-7-10-5(3-8)2-6(13)12(7)11-4/h2H,3H2,1H3,(H,9,10,11)/p+1
InChIKeyXCZDLJSDOMTSQJ-UHFFFAOYSA-O
MW199.62 g/mol
LogP-0.12
Rot. Bonds1

About 5-(chloromethyl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-7-one

5-(chloromethyl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-7-one (PubChem CID 135974451) has the molecular formula C7H8ClN4O+ and a molecular weight of 199.62 g/mol. Its IUPAC name is 5-(chloromethyl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-7-one.

Molecular Properties

Compound Name5-(chloromethyl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-7-one
PubChem CID135974451
Molecular FormulaC7H8ClN4O+
Molecular Weight199.62 g/mol
Exact Mass199.04
IUPAC Name5-(chloromethyl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-7-one
SMILESCc1[nH]n2c(=O)cc(CCl)nc2[nH+]1
InChIInChI=1S/C7H7ClN4O/c1-4-9-7-10-5(3-8)2-6(13)12(7)11-4/h2H,3H2,1H3,(H,9,10,11)/p+1
InChIKeyXCZDLJSDOMTSQJ-UHFFFAOYSA-O
XLogP-0.12
TPSA64.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.62
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(chloromethyl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-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

2,5-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 1382020
5-(chloromethyl)-2-(trifluoromethyl)-4H,7H-(1,2,4)triazolo(1,5-a)pyrimidin-7-one
CID 2453618
2-amino-5-(chloromethyl)-3H,7H-(1,2,4)triazolo(1,5-a)pyrimidin-7-one
CID 8027238
2-Ethyl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
CID 6621836
[1,2,4]Triazolo[1,5-a]pyrimidin-7(1H)-one, 2-(chloromethyl)-5-methyl-
CID 91859
2-(aminomethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride
CID 170911262
5-(Chloromethyl)-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
CID 51072188
N-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)acetamide
CID 58853493
2-Amino-6-(chloromethyl)-3-(methylamino)pyrimidin-4-one
CID 156324695
2-butyl-5-(chloromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 52096956
2-(2-chloroethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53391757
5-(chloromethyl)-2-ethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 94673415

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-7-one?
The IUPAC name of 5-(chloromethyl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-7-one (CID 135974451) is 5-(chloromethyl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-7-one.
What is the SMILES notation for 5-(chloromethyl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-7-one?
The canonical SMILES for 5-(chloromethyl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-7-one is Cc1[nH]n2c(=O)cc(CCl)nc2[nH+]1.
What is the InChIKey of 5-(chloromethyl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-7-one?
The InChIKey is XCZDLJSDOMTSQJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H7ClN4O/c1-4-9-7-10-5(3-8)2-6(13)12(7)11-4/h2H,3H2,1H3,(H,9,10,11)/p+1.
What are the key properties of 5-(chloromethyl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-7-one?
5-(chloromethyl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-7-one has a molecular weight of 199.62 g/mol, XLogP of -0.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-7-one is sourced from PubChem (CID 135974451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).