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

C6H11Cl2N3 — CID 71756395

IUPAC3-(chloromethyl)-4-ethyl-5-methyl-1,2,4-triazole;hydrochloride
SMILESCCn1c(C)nnc1CCl.Cl
InChIInChI=1S/C6H10ClN3.ClH/c1-3-10-5(2)8-9-6(10)4-7;/h3-4H2,1-2H3;1H
InChIKeyITVRQYNFDDAJBK-UHFFFAOYSA-N
MW196.08 g/mol
LogP1.77
Rot. Bonds2

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

3-(chloromethyl)-4-ethyl-5-methyl-1,2,4-triazole;hydrochloride (PubChem CID 71756395) has the molecular formula C6H11Cl2N3 and a molecular weight of 196.08 g/mol. Its IUPAC name is 3-(chloromethyl)-4-ethyl-5-methyl-1,2,4-triazole;hydrochloride.

Molecular Properties

Compound Name3-(chloromethyl)-4-ethyl-5-methyl-1,2,4-triazole;hydrochloride
PubChem CID71756395
Molecular FormulaC6H11Cl2N3
Molecular Weight196.08 g/mol
Exact Mass195.03
IUPAC Name3-(chloromethyl)-4-ethyl-5-methyl-1,2,4-triazole;hydrochloride
SMILESCCn1c(C)nnc1CCl.Cl
InChIInChI=1S/C6H10ClN3.ClH/c1-3-10-5(2)8-9-6(10)4-7;/h3-4H2,1-2H3;1H
InChIKeyITVRQYNFDDAJBK-UHFFFAOYSA-N
XLogP1.77
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.08
LogP ≤ 51.77
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 3-(chloromethyl)-4-ethyl-5-methyl-1,2,4-triazole;hydrochloride?
The IUPAC name of 3-(chloromethyl)-4-ethyl-5-methyl-1,2,4-triazole;hydrochloride (CID 71756395) is 3-(chloromethyl)-4-ethyl-5-methyl-1,2,4-triazole;hydrochloride.
What is the SMILES notation for 3-(chloromethyl)-4-ethyl-5-methyl-1,2,4-triazole;hydrochloride?
The canonical SMILES for 3-(chloromethyl)-4-ethyl-5-methyl-1,2,4-triazole;hydrochloride is CCn1c(C)nnc1CCl.Cl.
What is the InChIKey of 3-(chloromethyl)-4-ethyl-5-methyl-1,2,4-triazole;hydrochloride?
The InChIKey is ITVRQYNFDDAJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClN3.ClH/c1-3-10-5(2)8-9-6(10)4-7;/h3-4H2,1-2H3;1H.
What are the key properties of 3-(chloromethyl)-4-ethyl-5-methyl-1,2,4-triazole;hydrochloride?
3-(chloromethyl)-4-ethyl-5-methyl-1,2,4-triazole;hydrochloride has a molecular weight of 196.08 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-ethyl-5-methyl-1,2,4-triazole;hydrochloride is sourced from PubChem (CID 71756395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).