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

C7H13Cl2N3 — CID 71758172

IUPAC3-(chloromethyl)-4-methyl-5-propan-2-yl-1,2,4-triazole;hydrochloride
SMILESCC(C)c1nnc(CCl)n1C.Cl
InChIInChI=1S/C7H12ClN3.ClH/c1-5(2)7-10-9-6(4-8)11(7)3;/h5H,4H2,1-3H3;1H
InChIKeyJEFYUBFAMVXLCM-UHFFFAOYSA-N
MW210.11 g/mol
LogP2.10
Rot. Bonds2

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

3-(chloromethyl)-4-methyl-5-propan-2-yl-1,2,4-triazole;hydrochloride (PubChem CID 71758172) has the molecular formula C7H13Cl2N3 and a molecular weight of 210.11 g/mol. Its IUPAC name is 3-(chloromethyl)-4-methyl-5-propan-2-yl-1,2,4-triazole;hydrochloride.

Molecular Properties

Compound Name3-(chloromethyl)-4-methyl-5-propan-2-yl-1,2,4-triazole;hydrochloride
PubChem CID71758172
Molecular FormulaC7H13Cl2N3
Molecular Weight210.11 g/mol
Exact Mass209.05
IUPAC Name3-(chloromethyl)-4-methyl-5-propan-2-yl-1,2,4-triazole;hydrochloride
SMILESCC(C)c1nnc(CCl)n1C.Cl
InChIInChI=1S/C7H12ClN3.ClH/c1-5(2)7-10-9-6(4-8)11(7)3;/h5H,4H2,1-3H3;1H
InChIKeyJEFYUBFAMVXLCM-UHFFFAOYSA-N
XLogP2.10
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.11
LogP ≤ 52.10
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-methyl-5-propan-2-yl-1,2,4-triazole;hydrochloride?
The IUPAC name of 3-(chloromethyl)-4-methyl-5-propan-2-yl-1,2,4-triazole;hydrochloride (CID 71758172) is 3-(chloromethyl)-4-methyl-5-propan-2-yl-1,2,4-triazole;hydrochloride.
What is the SMILES notation for 3-(chloromethyl)-4-methyl-5-propan-2-yl-1,2,4-triazole;hydrochloride?
The canonical SMILES for 3-(chloromethyl)-4-methyl-5-propan-2-yl-1,2,4-triazole;hydrochloride is CC(C)c1nnc(CCl)n1C.Cl.
What is the InChIKey of 3-(chloromethyl)-4-methyl-5-propan-2-yl-1,2,4-triazole;hydrochloride?
The InChIKey is JEFYUBFAMVXLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClN3.ClH/c1-5(2)7-10-9-6(4-8)11(7)3;/h5H,4H2,1-3H3;1H.
What are the key properties of 3-(chloromethyl)-4-methyl-5-propan-2-yl-1,2,4-triazole;hydrochloride?
3-(chloromethyl)-4-methyl-5-propan-2-yl-1,2,4-triazole;hydrochloride has a molecular weight of 210.11 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-methyl-5-propan-2-yl-1,2,4-triazole;hydrochloride is sourced from PubChem (CID 71758172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).