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

C7H13Cl2N3 — CID 71758398

IUPAC5-(chloromethyl)-1-(2-methylpropyl)-1,2,4-triazole;hydrochloride
SMILESCC(C)Cn1ncnc1CCl.Cl
InChIInChI=1S/C7H12ClN3.ClH/c1-6(2)4-11-7(3-8)9-5-10-11;/h5-6H,3-4H2,1-2H3;1H
InChIKeyRKDQXGNOYHHFMX-UHFFFAOYSA-N
MW210.11 g/mol
LogP2.09
Rot. Bonds3

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

5-(chloromethyl)-1-(2-methylpropyl)-1,2,4-triazole;hydrochloride (PubChem CID 71758398) has the molecular formula C7H13Cl2N3 and a molecular weight of 210.11 g/mol. Its IUPAC name is 5-(chloromethyl)-1-(2-methylpropyl)-1,2,4-triazole;hydrochloride.

Molecular Properties

Compound Name5-(chloromethyl)-1-(2-methylpropyl)-1,2,4-triazole;hydrochloride
PubChem CID71758398
Molecular FormulaC7H13Cl2N3
Molecular Weight210.11 g/mol
Exact Mass209.05
IUPAC Name5-(chloromethyl)-1-(2-methylpropyl)-1,2,4-triazole;hydrochloride
SMILESCC(C)Cn1ncnc1CCl.Cl
InChIInChI=1S/C7H12ClN3.ClH/c1-6(2)4-11-7(3-8)9-5-10-11;/h5-6H,3-4H2,1-2H3;1H
InChIKeyRKDQXGNOYHHFMX-UHFFFAOYSA-N
XLogP2.09
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.11
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(chloromethyl)-1,3-dimethyl-1H-1,2,4-triazole
CID 13103100
5-(chloromethyl)-1-methyl-1H-1,2,4-triazole hydrochloride
CID 22285332
3-(chloromethyl)-4-methyl-4H-1,2,4-triazole hydrochloride
CID 22381909
3-(Chloromethyl)-4-Ethyl-4H-1,2,4-Triazole
CID 22938787
5-(chloromethyl)-1-ethyl-1H-1,2,4-triazole hydrochloride
CID 23003192
5-(Chloromethyl)-1-methyl-1H-1,2,4-triazole
CID 10419219
3-(chloromethyl)-5-methyl-4-propyl-4H-1,2,4-triazole hydrochloride
CID 71757614
3-(chloromethyl)-4-methyl-5-(propan-2-yl)-4H-1,2,4-triazole hydrochloride
CID 71758172
5-(chloromethyl)-3-cyclopropyl-1-methyl-1H-1,2,4-triazole
CID 85670735
5-(chloromethyl)-1-(2-fluoroethyl)-1H-1,2,4-triazole hydrochloride
CID 91662975
3-(Chloromethyl)-1-methyl-1H-1,2,4-triazole
CID 10374498
5-isopropyl-1-methyl-1H-1,2,4-triazole
CID 15496056

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1-(2-methylpropyl)-1,2,4-triazole;hydrochloride?
The IUPAC name of 5-(chloromethyl)-1-(2-methylpropyl)-1,2,4-triazole;hydrochloride (CID 71758398) is 5-(chloromethyl)-1-(2-methylpropyl)-1,2,4-triazole;hydrochloride.
What is the SMILES notation for 5-(chloromethyl)-1-(2-methylpropyl)-1,2,4-triazole;hydrochloride?
The canonical SMILES for 5-(chloromethyl)-1-(2-methylpropyl)-1,2,4-triazole;hydrochloride is CC(C)Cn1ncnc1CCl.Cl.
What is the InChIKey of 5-(chloromethyl)-1-(2-methylpropyl)-1,2,4-triazole;hydrochloride?
The InChIKey is RKDQXGNOYHHFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClN3.ClH/c1-6(2)4-11-7(3-8)9-5-10-11;/h5-6H,3-4H2,1-2H3;1H.
What are the key properties of 5-(chloromethyl)-1-(2-methylpropyl)-1,2,4-triazole;hydrochloride?
5-(chloromethyl)-1-(2-methylpropyl)-1,2,4-triazole;hydrochloride has a molecular weight of 210.11 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1-(2-methylpropyl)-1,2,4-triazole;hydrochloride is sourced from PubChem (CID 71758398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).