5-(chloromethyl)-3-ethyl-1H-1,2,4-triazole;hydrochloride

C5H9Cl2N3 — CID 71758430

IUPAC5-(chloromethyl)-3-ethyl-1H-1,2,4-triazole;hydrochloride
SMILESCCc1n[nH]c(CCl)n1.Cl
InChIInChI=1S/C5H8ClN3.ClH/c1-2-4-7-5(3-6)9-8-4;/h2-3H2,1H3,(H,7,8,9);1H
InChIKeyBVBQLKISRUCRQA-UHFFFAOYSA-N
MW182.05 g/mol
LogP1.53
Rot. Bonds2

About 5-(chloromethyl)-3-ethyl-1H-1,2,4-triazole;hydrochloride

5-(chloromethyl)-3-ethyl-1H-1,2,4-triazole;hydrochloride (PubChem CID 71758430) has the molecular formula C5H9Cl2N3 and a molecular weight of 182.05 g/mol. Its IUPAC name is 5-(chloromethyl)-3-ethyl-1H-1,2,4-triazole;hydrochloride.

Molecular Properties

Compound Name5-(chloromethyl)-3-ethyl-1H-1,2,4-triazole;hydrochloride
PubChem CID71758430
Molecular FormulaC5H9Cl2N3
Molecular Weight182.05 g/mol
Exact Mass181.02
IUPAC Name5-(chloromethyl)-3-ethyl-1H-1,2,4-triazole;hydrochloride
SMILESCCc1n[nH]c(CCl)n1.Cl
InChIInChI=1S/C5H8ClN3.ClH/c1-2-4-7-5(3-6)9-8-4;/h2-3H2,1H3,(H,7,8,9);1H
InChIKeyBVBQLKISRUCRQA-UHFFFAOYSA-N
XLogP1.53
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.05
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-3-ethyl-1H-1,2,4-triazole;hydrochloride?
The IUPAC name of 5-(chloromethyl)-3-ethyl-1H-1,2,4-triazole;hydrochloride (CID 71758430) is 5-(chloromethyl)-3-ethyl-1H-1,2,4-triazole;hydrochloride.
What is the SMILES notation for 5-(chloromethyl)-3-ethyl-1H-1,2,4-triazole;hydrochloride?
The canonical SMILES for 5-(chloromethyl)-3-ethyl-1H-1,2,4-triazole;hydrochloride is CCc1n[nH]c(CCl)n1.Cl.
What is the InChIKey of 5-(chloromethyl)-3-ethyl-1H-1,2,4-triazole;hydrochloride?
The InChIKey is BVBQLKISRUCRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClN3.ClH/c1-2-4-7-5(3-6)9-8-4;/h2-3H2,1H3,(H,7,8,9);1H.
What are the key properties of 5-(chloromethyl)-3-ethyl-1H-1,2,4-triazole;hydrochloride?
5-(chloromethyl)-3-ethyl-1H-1,2,4-triazole;hydrochloride has a molecular weight of 182.05 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-ethyl-1H-1,2,4-triazole;hydrochloride is sourced from PubChem (CID 71758430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).