3-(1,4-dioxan-2-yl)-4-methyl-1,2,4-triazole;dihydrochloride

C7H13Cl2N3O2 — CID 126534759

IUPAC3-(1,4-dioxan-2-yl)-4-methyl-1,2,4-triazole;dihydrochloride
SMILESCl.Cl.Cn1cnnc1C1COCCO1
InChIInChI=1S/C7H11N3O2.2ClH/c1-10-5-8-9-7(10)6-4-11-2-3-12-6;;/h5-6H,2-4H2,1H3;2*1H
InChIKeyXCZOVSOVOZQPSQ-UHFFFAOYSA-N
MW242.11 g/mol
LogP0.75
Rot. Bonds1

About 3-(1,4-dioxan-2-yl)-4-methyl-1,2,4-triazole;dihydrochloride

3-(1,4-dioxan-2-yl)-4-methyl-1,2,4-triazole;dihydrochloride (PubChem CID 126534759) has the molecular formula C7H13Cl2N3O2 and a molecular weight of 242.11 g/mol. Its IUPAC name is 3-(1,4-dioxan-2-yl)-4-methyl-1,2,4-triazole;dihydrochloride.

Molecular Properties

Compound Name3-(1,4-dioxan-2-yl)-4-methyl-1,2,4-triazole;dihydrochloride
PubChem CID126534759
Molecular FormulaC7H13Cl2N3O2
Molecular Weight242.11 g/mol
Exact Mass241.04
IUPAC Name3-(1,4-dioxan-2-yl)-4-methyl-1,2,4-triazole;dihydrochloride
SMILESCl.Cl.Cn1cnnc1C1COCCO1
InChIInChI=1S/C7H11N3O2.2ClH/c1-10-5-8-9-7(10)6-4-11-2-3-12-6;;/h5-6H,2-4H2,1H3;2*1H
InChIKeyXCZOVSOVOZQPSQ-UHFFFAOYSA-N
XLogP0.75
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.11
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxan-2-yl)-4-methyl-1,2,4-triazole;dihydrochloride?
The IUPAC name of 3-(1,4-dioxan-2-yl)-4-methyl-1,2,4-triazole;dihydrochloride (CID 126534759) is 3-(1,4-dioxan-2-yl)-4-methyl-1,2,4-triazole;dihydrochloride.
What is the SMILES notation for 3-(1,4-dioxan-2-yl)-4-methyl-1,2,4-triazole;dihydrochloride?
The canonical SMILES for 3-(1,4-dioxan-2-yl)-4-methyl-1,2,4-triazole;dihydrochloride is Cl.Cl.Cn1cnnc1C1COCCO1.
What is the InChIKey of 3-(1,4-dioxan-2-yl)-4-methyl-1,2,4-triazole;dihydrochloride?
The InChIKey is XCZOVSOVOZQPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2.2ClH/c1-10-5-8-9-7(10)6-4-11-2-3-12-6;;/h5-6H,2-4H2,1H3;2*1H.
What are the key properties of 3-(1,4-dioxan-2-yl)-4-methyl-1,2,4-triazole;dihydrochloride?
3-(1,4-dioxan-2-yl)-4-methyl-1,2,4-triazole;dihydrochloride has a molecular weight of 242.11 g/mol, XLogP of 0.75, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxan-2-yl)-4-methyl-1,2,4-triazole;dihydrochloride is sourced from PubChem (CID 126534759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).