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

C7H11N3O2 — CID 115395375

IUPAC3-(1,4-dioxan-2-yl)-4-methyl-1,2,4-triazole
SMILESCn1cnnc1C1COCCO1
InChIInChI=1S/C7H11N3O2/c1-10-5-8-9-7(10)6-4-11-2-3-12-6/h5-6H,2-4H2,1H3
InChIKeyBSLUFFZRQNBRKL-UHFFFAOYSA-N
MW169.18 g/mol
LogP-0.10
Rot. Bonds1

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

3-(1,4-dioxan-2-yl)-4-methyl-1,2,4-triazole (PubChem CID 115395375) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is 3-(1,4-dioxan-2-yl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(1,4-dioxan-2-yl)-4-methyl-1,2,4-triazole
PubChem CID115395375
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name3-(1,4-dioxan-2-yl)-4-methyl-1,2,4-triazole
SMILESCn1cnnc1C1COCCO1
InChIInChI=1S/C7H11N3O2/c1-10-5-8-9-7(10)6-4-11-2-3-12-6/h5-6H,2-4H2,1H3
InChIKeyBSLUFFZRQNBRKL-UHFFFAOYSA-N
XLogP-0.10
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-0.10
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?
The IUPAC name of 3-(1,4-dioxan-2-yl)-4-methyl-1,2,4-triazole (CID 115395375) is 3-(1,4-dioxan-2-yl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(1,4-dioxan-2-yl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(1,4-dioxan-2-yl)-4-methyl-1,2,4-triazole is Cn1cnnc1C1COCCO1.
What is the InChIKey of 3-(1,4-dioxan-2-yl)-4-methyl-1,2,4-triazole?
The InChIKey is BSLUFFZRQNBRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-10-5-8-9-7(10)6-4-11-2-3-12-6/h5-6H,2-4H2,1H3.
What are the key properties of 3-(1,4-dioxan-2-yl)-4-methyl-1,2,4-triazole?
3-(1,4-dioxan-2-yl)-4-methyl-1,2,4-triazole has a molecular weight of 169.18 g/mol, XLogP of -0.10, 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 is sourced from PubChem (CID 115395375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).