3-(2-chloroethyl)-5-methyl-1H-1,2,4-triazole;hydrochloride

C5H9Cl2N3 — CID 146155711

IUPAC3-(2-chloroethyl)-5-methyl-1H-1,2,4-triazole;hydrochloride
SMILESCc1nc(CCCl)n[nH]1.Cl
InChIInChI=1S/C5H8ClN3.ClH/c1-4-7-5(2-3-6)9-8-4;/h2-3H2,1H3,(H,7,8,9);1H
InChIKeyAAPNMZFKSWCBNO-UHFFFAOYSA-N
MW182.05 g/mol
LogP1.32
Rot. Bonds2

About 3-(2-chloroethyl)-5-methyl-1H-1,2,4-triazole;hydrochloride

3-(2-chloroethyl)-5-methyl-1H-1,2,4-triazole;hydrochloride (PubChem CID 146155711) has the molecular formula C5H9Cl2N3 and a molecular weight of 182.05 g/mol. Its IUPAC name is 3-(2-chloroethyl)-5-methyl-1H-1,2,4-triazole;hydrochloride.

Molecular Properties

Compound Name3-(2-chloroethyl)-5-methyl-1H-1,2,4-triazole;hydrochloride
PubChem CID146155711
Molecular FormulaC5H9Cl2N3
Molecular Weight182.05 g/mol
Exact Mass181.02
IUPAC Name3-(2-chloroethyl)-5-methyl-1H-1,2,4-triazole;hydrochloride
SMILESCc1nc(CCCl)n[nH]1.Cl
InChIInChI=1S/C5H8ClN3.ClH/c1-4-7-5(2-3-6)9-8-4;/h2-3H2,1H3,(H,7,8,9);1H
InChIKeyAAPNMZFKSWCBNO-UHFFFAOYSA-N
XLogP1.32
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 ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,5-diethyl-1H-1,2,4-triazole
CID 15520387
3-ethyl-1H-1,2,4-triazol-5-amine
CID 1714204
3-chloro-5-isopropyl-1H-1,2,4-triazole
CID 45492456
3-chloro-5-ethyl-1H-1,2,4-triazole
CID 49651905
5-(chloromethyl)-3-methyl-1H-1,2,4-triazole hydrochloride
CID 66847411
3-(chloromethyl)-5-(propan-2-yl)-1H-1,2,4-triazole hydrochloride
CID 119031955
3-methyl-5-propyl-1H-1,2,4-triazole
CID 19014014
5-ethyl-3-methyl-1H-1,2,4-triazole hydrochloride
CID 54593423
5-(chloromethyl)-3-cyclopropyl-1H-1,2,4-triazole hydrochloride
CID 71757856
3-(chloromethyl)-5-ethyl-1H-1,2,4-triazole hydrochloride
CID 71758430
5-tert-butyl-3-(chloromethyl)-1H-1,2,4-triazole hydrochloride
CID 119032045
3-(1-chloroethyl)-4H-1,2,4-triazole hydrochloride
CID 137951717

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-5-methyl-1H-1,2,4-triazole;hydrochloride?
The IUPAC name of 3-(2-chloroethyl)-5-methyl-1H-1,2,4-triazole;hydrochloride (CID 146155711) is 3-(2-chloroethyl)-5-methyl-1H-1,2,4-triazole;hydrochloride.
What is the SMILES notation for 3-(2-chloroethyl)-5-methyl-1H-1,2,4-triazole;hydrochloride?
The canonical SMILES for 3-(2-chloroethyl)-5-methyl-1H-1,2,4-triazole;hydrochloride is Cc1nc(CCCl)n[nH]1.Cl.
What is the InChIKey of 3-(2-chloroethyl)-5-methyl-1H-1,2,4-triazole;hydrochloride?
The InChIKey is AAPNMZFKSWCBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClN3.ClH/c1-4-7-5(2-3-6)9-8-4;/h2-3H2,1H3,(H,7,8,9);1H.
What are the key properties of 3-(2-chloroethyl)-5-methyl-1H-1,2,4-triazole;hydrochloride?
3-(2-chloroethyl)-5-methyl-1H-1,2,4-triazole;hydrochloride has a molecular weight of 182.05 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-5-methyl-1H-1,2,4-triazole;hydrochloride is sourced from PubChem (CID 146155711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).