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

C7H11Cl2N3 — CID 50988486

IUPAC3-(chloromethyl)-5-cyclopropyl-4-methyl-1,2,4-triazole;hydrochloride
SMILESCl.Cn1c(CCl)nnc1C1CC1
InChIInChI=1S/C7H10ClN3.ClH/c1-11-6(4-8)9-10-7(11)5-2-3-5;/h5H,2-4H2,1H3;1H
InChIKeyDEUOKWTVVPIMBR-UHFFFAOYSA-N
MW208.09 g/mol
LogP1.85
Rot. Bonds2

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

3-(chloromethyl)-5-cyclopropyl-4-methyl-1,2,4-triazole;hydrochloride (PubChem CID 50988486) has the molecular formula C7H11Cl2N3 and a molecular weight of 208.09 g/mol. Its IUPAC name is 3-(chloromethyl)-5-cyclopropyl-4-methyl-1,2,4-triazole;hydrochloride.

Molecular Properties

Compound Name3-(chloromethyl)-5-cyclopropyl-4-methyl-1,2,4-triazole;hydrochloride
PubChem CID50988486
Molecular FormulaC7H11Cl2N3
Molecular Weight208.09 g/mol
Exact Mass207.03
IUPAC Name3-(chloromethyl)-5-cyclopropyl-4-methyl-1,2,4-triazole;hydrochloride
SMILESCl.Cn1c(CCl)nnc1C1CC1
InChIInChI=1S/C7H10ClN3.ClH/c1-11-6(4-8)9-10-7(11)5-2-3-5;/h5H,2-4H2,1H3;1H
InChIKeyDEUOKWTVVPIMBR-UHFFFAOYSA-N
XLogP1.85
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.09
LogP ≤ 51.85
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)-5-cyclopropyl-4-methyl-1,2,4-triazole;hydrochloride?
The IUPAC name of 3-(chloromethyl)-5-cyclopropyl-4-methyl-1,2,4-triazole;hydrochloride (CID 50988486) is 3-(chloromethyl)-5-cyclopropyl-4-methyl-1,2,4-triazole;hydrochloride.
What is the SMILES notation for 3-(chloromethyl)-5-cyclopropyl-4-methyl-1,2,4-triazole;hydrochloride?
The canonical SMILES for 3-(chloromethyl)-5-cyclopropyl-4-methyl-1,2,4-triazole;hydrochloride is Cl.Cn1c(CCl)nnc1C1CC1.
What is the InChIKey of 3-(chloromethyl)-5-cyclopropyl-4-methyl-1,2,4-triazole;hydrochloride?
The InChIKey is DEUOKWTVVPIMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClN3.ClH/c1-11-6(4-8)9-10-7(11)5-2-3-5;/h5H,2-4H2,1H3;1H.
What are the key properties of 3-(chloromethyl)-5-cyclopropyl-4-methyl-1,2,4-triazole;hydrochloride?
3-(chloromethyl)-5-cyclopropyl-4-methyl-1,2,4-triazole;hydrochloride has a molecular weight of 208.09 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-cyclopropyl-4-methyl-1,2,4-triazole;hydrochloride is sourced from PubChem (CID 50988486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).