4-tert-butyl-3-(1,4-dioxan-2-yl)-5-methyl-1,2,4-triazole

C11H19N3O2 — CID 145397129

IUPAC4-tert-butyl-3-(1,4-dioxan-2-yl)-5-methyl-1,2,4-triazole
SMILESCc1nnc(C2COCCO2)n1C(C)(C)C
InChIInChI=1S/C11H19N3O2/c1-8-12-13-10(14(8)11(2,3)4)9-7-15-5-6-16-9/h9H,5-7H2,1-4H3
InChIKeyDLBJINFWYNXFTD-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.43
Rot. Bonds1

About 4-tert-butyl-3-(1,4-dioxan-2-yl)-5-methyl-1,2,4-triazole

4-tert-butyl-3-(1,4-dioxan-2-yl)-5-methyl-1,2,4-triazole (PubChem CID 145397129) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is 4-tert-butyl-3-(1,4-dioxan-2-yl)-5-methyl-1,2,4-triazole.

Molecular Properties

Compound Name4-tert-butyl-3-(1,4-dioxan-2-yl)-5-methyl-1,2,4-triazole
PubChem CID145397129
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Name4-tert-butyl-3-(1,4-dioxan-2-yl)-5-methyl-1,2,4-triazole
SMILESCc1nnc(C2COCCO2)n1C(C)(C)C
InChIInChI=1S/C11H19N3O2/c1-8-12-13-10(14(8)11(2,3)4)9-7-15-5-6-16-9/h9H,5-7H2,1-4H3
InChIKeyDLBJINFWYNXFTD-UHFFFAOYSA-N
XLogP1.43
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)methyl]-6-(methoxymethyl)-2,2-dimethylmorpholine
CID 128975933
3-(1,4-Dioxan-2-yl)-1,5-di(propan-2-yl)-1,2,4-triazole
CID 176773967
3-Chloro-4-(1,4-dioxan-2-ylmethyl)-5-methyl-1,2,4-triazole
CID 63385356
3-Chloro-4-(1,4-dioxan-2-ylmethyl)-5-ethyl-1,2,4-triazole
CID 63385358
3-Chloro-4-(1,4-dioxan-2-ylmethyl)-5-propyl-1,2,4-triazole
CID 63385405
3-Chloro-4-(1,4-dioxan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazole
CID 63385406
3-Tert-butyl-5-chloro-4-(1,4-dioxan-2-ylmethyl)-1,2,4-triazole
CID 63385408
[4-Tert-butyl-5-(2-methoxypropan-2-yl)-1,2,4-triazol-3-yl]methanol
CID 103022870
[4-Tert-butyl-5-(1-methoxyethyl)-1,2,4-triazol-3-yl]methanol
CID 104096246
3-(Bromomethyl)-4-tert-butyl-5-(1-methoxyethyl)-1,2,4-triazole
CID 104096273
[4-Tert-butyl-5-(propoxymethyl)-1,2,4-triazol-3-yl]methanol
CID 107944028
3-(Bromomethyl)-4-tert-butyl-5-(2-methoxyethoxymethyl)-1,2,4-triazole
CID 108051695

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(1,4-dioxan-2-yl)-5-methyl-1,2,4-triazole?
The IUPAC name of 4-tert-butyl-3-(1,4-dioxan-2-yl)-5-methyl-1,2,4-triazole (CID 145397129) is 4-tert-butyl-3-(1,4-dioxan-2-yl)-5-methyl-1,2,4-triazole.
What is the SMILES notation for 4-tert-butyl-3-(1,4-dioxan-2-yl)-5-methyl-1,2,4-triazole?
The canonical SMILES for 4-tert-butyl-3-(1,4-dioxan-2-yl)-5-methyl-1,2,4-triazole is Cc1nnc(C2COCCO2)n1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-3-(1,4-dioxan-2-yl)-5-methyl-1,2,4-triazole?
The InChIKey is DLBJINFWYNXFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-8-12-13-10(14(8)11(2,3)4)9-7-15-5-6-16-9/h9H,5-7H2,1-4H3.
What are the key properties of 4-tert-butyl-3-(1,4-dioxan-2-yl)-5-methyl-1,2,4-triazole?
4-tert-butyl-3-(1,4-dioxan-2-yl)-5-methyl-1,2,4-triazole has a molecular weight of 225.29 g/mol, XLogP of 1.43, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(1,4-dioxan-2-yl)-5-methyl-1,2,4-triazole is sourced from PubChem (CID 145397129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).