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

C11H19N3O — CID 59129104

IUPAC5-tert-butyl-1-(oxan-4-yl)-1,2,4-triazole
SMILESCC(C)(C)c1ncnn1C1CCOCC1
InChIInChI=1S/C11H19N3O/c1-11(2,3)10-12-8-13-14(10)9-4-6-15-7-5-9/h8-9H,4-7H2,1-3H3
InChIKeyAPUBGQNVYNJWTA-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.93
Rot. Bonds1

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

5-tert-butyl-1-(oxan-4-yl)-1,2,4-triazole (PubChem CID 59129104) has the molecular formula C11H19N3O and a molecular weight of 209.29 g/mol. Its IUPAC name is 5-tert-butyl-1-(oxan-4-yl)-1,2,4-triazole.

Molecular Properties

Compound Name5-tert-butyl-1-(oxan-4-yl)-1,2,4-triazole
PubChem CID59129104
Molecular FormulaC11H19N3O
Molecular Weight209.29 g/mol
Exact Mass209.15
IUPAC Name5-tert-butyl-1-(oxan-4-yl)-1,2,4-triazole
SMILESCC(C)(C)c1ncnn1C1CCOCC1
InChIInChI=1S/C11H19N3O/c1-11(2,3)10-12-8-13-14(10)9-4-6-15-7-5-9/h8-9H,4-7H2,1-3H3
InChIKeyAPUBGQNVYNJWTA-UHFFFAOYSA-N
XLogP1.93
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]oxan-4-amine
CID 125440078
5-(Oxan-4-yl)-1-propan-2-yl-1,2,4-triazole
CID 67734820
Ethane;1-methyl-5-(oxan-4-yl)-1,2,4-triazole
CID 143941238
5-tert-butyl-7,8-dihydro-5H-[1,2,4]triazolo[1,5-c][1,3]oxazine
CID 146338759
4-(Oxan-4-yl)-3-propan-2-yl-1,2,4-triazole
CID 146430980
3-Methyl-4-(oxan-4-yl)-1,2,4-triazole
CID 149572513
4-(4-Methoxybutan-2-yl)-3-propan-2-yl-1,2,4-triazole
CID 153538830
3-Methyl-1-(oxan-4-yl)-1,2,4-triazole
CID 165375305
(1-(Tetrahydro-2H-pyran-4-YL)-1H-1,2,4-triazol-5-YL)methanamine hydrochloride
CID 169041822
3-(Oxan-4-yl)-1,5-di(propan-2-yl)-1,2,4-triazole
CID 176773931
1-[2-(Oxan-4-yl)-1,2,4-triazol-3-yl]ethanol
CID 177777292
1-(Oxan-4-yl)-3-propan-2-yl-1,2,4-triazole
CID 178009235

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(oxan-4-yl)-1,2,4-triazole?
The IUPAC name of 5-tert-butyl-1-(oxan-4-yl)-1,2,4-triazole (CID 59129104) is 5-tert-butyl-1-(oxan-4-yl)-1,2,4-triazole.
What is the SMILES notation for 5-tert-butyl-1-(oxan-4-yl)-1,2,4-triazole?
The canonical SMILES for 5-tert-butyl-1-(oxan-4-yl)-1,2,4-triazole is CC(C)(C)c1ncnn1C1CCOCC1.
What is the InChIKey of 5-tert-butyl-1-(oxan-4-yl)-1,2,4-triazole?
The InChIKey is APUBGQNVYNJWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O/c1-11(2,3)10-12-8-13-14(10)9-4-6-15-7-5-9/h8-9H,4-7H2,1-3H3.
What are the key properties of 5-tert-butyl-1-(oxan-4-yl)-1,2,4-triazole?
5-tert-butyl-1-(oxan-4-yl)-1,2,4-triazole has a molecular weight of 209.29 g/mol, XLogP of 1.93, 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-(oxan-4-yl)-1,2,4-triazole is sourced from PubChem (CID 59129104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).