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

C12H21N3O — CID 170573421

IUPAC5-tert-butyl-1-methyl-3-(oxan-4-yl)-1,2,4-triazole
SMILESCn1nc(C2CCOCC2)nc1C(C)(C)C
InChIInChI=1S/C12H21N3O/c1-12(2,3)11-13-10(14-15(11)4)9-5-7-16-8-6-9/h9H,5-8H2,1-4H3
InChIKeyINBXSWHIJYRQJH-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.01
Rot. Bonds1

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

5-tert-butyl-1-methyl-3-(oxan-4-yl)-1,2,4-triazole (PubChem CID 170573421) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 5-tert-butyl-1-methyl-3-(oxan-4-yl)-1,2,4-triazole.

Molecular Properties

Compound Name5-tert-butyl-1-methyl-3-(oxan-4-yl)-1,2,4-triazole
PubChem CID170573421
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name5-tert-butyl-1-methyl-3-(oxan-4-yl)-1,2,4-triazole
SMILESCn1nc(C2CCOCC2)nc1C(C)(C)C
InChIInChI=1S/C12H21N3O/c1-12(2,3)11-13-10(14-15(11)4)9-5-7-16-8-6-9/h9H,5-8H2,1-4H3
InChIKeyINBXSWHIJYRQJH-UHFFFAOYSA-N
XLogP2.01
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-methyl-3-(oxan-4-yl)-1,2,4-triazole?
The IUPAC name of 5-tert-butyl-1-methyl-3-(oxan-4-yl)-1,2,4-triazole (CID 170573421) is 5-tert-butyl-1-methyl-3-(oxan-4-yl)-1,2,4-triazole.
What is the SMILES notation for 5-tert-butyl-1-methyl-3-(oxan-4-yl)-1,2,4-triazole?
The canonical SMILES for 5-tert-butyl-1-methyl-3-(oxan-4-yl)-1,2,4-triazole is Cn1nc(C2CCOCC2)nc1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-1-methyl-3-(oxan-4-yl)-1,2,4-triazole?
The InChIKey is INBXSWHIJYRQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-12(2,3)11-13-10(14-15(11)4)9-5-7-16-8-6-9/h9H,5-8H2,1-4H3.
What are the key properties of 5-tert-butyl-1-methyl-3-(oxan-4-yl)-1,2,4-triazole?
5-tert-butyl-1-methyl-3-(oxan-4-yl)-1,2,4-triazole has a molecular weight of 223.32 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-methyl-3-(oxan-4-yl)-1,2,4-triazole is sourced from PubChem (CID 170573421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).