5-(chloromethyl)-1-methyl-1,2,4-triazole

C4H6ClN3 — CID 10419219

IUPAC5-(chloromethyl)-1-methyl-1,2,4-triazole
SMILESCn1ncnc1CCl
InChIInChI=1S/C4H6ClN3/c1-8-4(2-5)6-3-7-8/h3H,2H2,1H3
InChIKeyFRSUDGCEBGTNAB-UHFFFAOYSA-N
MW131.57 g/mol
LogP0.55
Rot. Bonds1

About 5-(chloromethyl)-1-methyl-1,2,4-triazole

5-(chloromethyl)-1-methyl-1,2,4-triazole (PubChem CID 10419219) has the molecular formula C4H6ClN3 and a molecular weight of 131.57 g/mol. Its IUPAC name is 5-(chloromethyl)-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-(chloromethyl)-1-methyl-1,2,4-triazole
PubChem CID10419219
Molecular FormulaC4H6ClN3
Molecular Weight131.57 g/mol
Exact Mass131.03
IUPAC Name5-(chloromethyl)-1-methyl-1,2,4-triazole
SMILESCn1ncnc1CCl
InChIInChI=1S/C4H6ClN3/c1-8-4(2-5)6-3-7-8/h3H,2H2,1H3
InChIKeyFRSUDGCEBGTNAB-UHFFFAOYSA-N
XLogP0.55
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.57
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-(chloromethyl)-1-methyl-1,2,4-triazole?
The IUPAC name of 5-(chloromethyl)-1-methyl-1,2,4-triazole (CID 10419219) is 5-(chloromethyl)-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-(chloromethyl)-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-(chloromethyl)-1-methyl-1,2,4-triazole is Cn1ncnc1CCl.
What is the InChIKey of 5-(chloromethyl)-1-methyl-1,2,4-triazole?
The InChIKey is FRSUDGCEBGTNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6ClN3/c1-8-4(2-5)6-3-7-8/h3H,2H2,1H3.
What are the key properties of 5-(chloromethyl)-1-methyl-1,2,4-triazole?
5-(chloromethyl)-1-methyl-1,2,4-triazole has a molecular weight of 131.57 g/mol, XLogP of 0.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1-methyl-1,2,4-triazole is sourced from PubChem (CID 10419219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).