3-(chloromethyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine

C7H7ClN4 — CID 55267094

IUPAC3-(chloromethyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESCc1ccn2c(CCl)nnc2n1
InChIInChI=1S/C7H7ClN4/c1-5-2-3-12-6(4-8)10-11-7(12)9-5/h2-3H,4H2,1H3
InChIKeyCPYKZGQGLCKIHX-UHFFFAOYSA-N
MW182.61 g/mol
LogP1.17
Rot. Bonds1

About 3-(chloromethyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine

3-(chloromethyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine (PubChem CID 55267094) has the molecular formula C7H7ClN4 and a molecular weight of 182.61 g/mol. Its IUPAC name is 3-(chloromethyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine.

Molecular Properties

Compound Name3-(chloromethyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine
PubChem CID55267094
Molecular FormulaC7H7ClN4
Molecular Weight182.61 g/mol
Exact Mass182.04
IUPAC Name3-(chloromethyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESCc1ccn2c(CCl)nnc2n1
InChIInChI=1S/C7H7ClN4/c1-5-2-3-12-6(4-8)10-11-7(12)9-5/h2-3H,4H2,1H3
InChIKeyCPYKZGQGLCKIHX-UHFFFAOYSA-N
XLogP1.17
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.61
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine?
The IUPAC name of 3-(chloromethyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine (CID 55267094) is 3-(chloromethyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine.
What is the SMILES notation for 3-(chloromethyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine?
The canonical SMILES for 3-(chloromethyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine is Cc1ccn2c(CCl)nnc2n1.
What is the InChIKey of 3-(chloromethyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine?
The InChIKey is CPYKZGQGLCKIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN4/c1-5-2-3-12-6(4-8)10-11-7(12)9-5/h2-3H,4H2,1H3.
What are the key properties of 3-(chloromethyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine?
3-(chloromethyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine has a molecular weight of 182.61 g/mol, XLogP of 1.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine is sourced from PubChem (CID 55267094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).