5-(chloromethyl)-1-ethyl-1,2,4-triazole;hydrochloride

C5H9Cl2N3 — CID 23003192

IUPAC5-(chloromethyl)-1-ethyl-1,2,4-triazole;hydrochloride
SMILESCCn1ncnc1CCl.Cl
InChIInChI=1S/C5H8ClN3.ClH/c1-2-9-5(3-6)7-4-8-9;/h4H,2-3H2,1H3;1H
InChIKeyORSXEGOJFPDTDI-UHFFFAOYSA-N
MW182.05 g/mol
LogP1.46
Rot. Bonds2

About 5-(chloromethyl)-1-ethyl-1,2,4-triazole;hydrochloride

5-(chloromethyl)-1-ethyl-1,2,4-triazole;hydrochloride (PubChem CID 23003192) has the molecular formula C5H9Cl2N3 and a molecular weight of 182.05 g/mol. Its IUPAC name is 5-(chloromethyl)-1-ethyl-1,2,4-triazole;hydrochloride.

Molecular Properties

Compound Name5-(chloromethyl)-1-ethyl-1,2,4-triazole;hydrochloride
PubChem CID23003192
Molecular FormulaC5H9Cl2N3
Molecular Weight182.05 g/mol
Exact Mass181.02
IUPAC Name5-(chloromethyl)-1-ethyl-1,2,4-triazole;hydrochloride
SMILESCCn1ncnc1CCl.Cl
InChIInChI=1S/C5H8ClN3.ClH/c1-2-9-5(3-6)7-4-8-9;/h4H,2-3H2,1H3;1H
InChIKeyORSXEGOJFPDTDI-UHFFFAOYSA-N
XLogP1.46
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.05
LogP ≤ 51.46
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-ethyl-1,2,4-triazole;hydrochloride?
The IUPAC name of 5-(chloromethyl)-1-ethyl-1,2,4-triazole;hydrochloride (CID 23003192) is 5-(chloromethyl)-1-ethyl-1,2,4-triazole;hydrochloride.
What is the SMILES notation for 5-(chloromethyl)-1-ethyl-1,2,4-triazole;hydrochloride?
The canonical SMILES for 5-(chloromethyl)-1-ethyl-1,2,4-triazole;hydrochloride is CCn1ncnc1CCl.Cl.
What is the InChIKey of 5-(chloromethyl)-1-ethyl-1,2,4-triazole;hydrochloride?
The InChIKey is ORSXEGOJFPDTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClN3.ClH/c1-2-9-5(3-6)7-4-8-9;/h4H,2-3H2,1H3;1H.
What are the key properties of 5-(chloromethyl)-1-ethyl-1,2,4-triazole;hydrochloride?
5-(chloromethyl)-1-ethyl-1,2,4-triazole;hydrochloride has a molecular weight of 182.05 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1-ethyl-1,2,4-triazole;hydrochloride is sourced from PubChem (CID 23003192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).