3-(oxan-4-yl)-1,5-di(propan-2-yl)-1,2,4-triazole

C13H23N3O — CID 176773931

IUPAC3-(oxan-4-yl)-1,5-di(propan-2-yl)-1,2,4-triazole
SMILESCC(C)c1nc(C2CCOCC2)nn1C(C)C
InChIInChI=1S/C13H23N3O/c1-9(2)13-14-12(15-16(13)10(3)4)11-5-7-17-8-6-11/h9-11H,5-8H2,1-4H3
InChIKeyKKBRBYJDEBTSJJ-UHFFFAOYSA-N
MW237.35 g/mol
LogP2.88
Rot. Bonds3

About 3-(oxan-4-yl)-1,5-di(propan-2-yl)-1,2,4-triazole

3-(oxan-4-yl)-1,5-di(propan-2-yl)-1,2,4-triazole (PubChem CID 176773931) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 3-(oxan-4-yl)-1,5-di(propan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(oxan-4-yl)-1,5-di(propan-2-yl)-1,2,4-triazole
PubChem CID176773931
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name3-(oxan-4-yl)-1,5-di(propan-2-yl)-1,2,4-triazole
SMILESCC(C)c1nc(C2CCOCC2)nn1C(C)C
InChIInChI=1S/C13H23N3O/c1-9(2)13-14-12(15-16(13)10(3)4)11-5-7-17-8-6-11/h9-11H,5-8H2,1-4H3
InChIKeyKKBRBYJDEBTSJJ-UHFFFAOYSA-N
XLogP2.88
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-3-(oxan-4-yl)-1H-1,2,4-triazol-5-amine
CID 84110719
1-cyclohexyl-5-(2-ethoxyethyl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazole
CID 74232824
1-tert-butyl-5-[1-(methoxymethyl)cyclopropyl]-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole
CID 74233866
2,5-Dimethyl-N-[(4-methyloxan-4-YL)methyl]-1,2,4-triazol-3-amine
CID 86801674
5-[(4S)-2,2-dimethyloxan-4-yl]-3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 164631991
5-[(methylthio)methyl]-3-(tetrahydro-2H-pyran-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
CID 72853709
5-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
CID 131932754
(3S,5S)-5-[1-isopropyl-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]-1-methylpyrrolidin-3-amine
CID 74238346
5-Tert-butyl-1-(oxan-4-yl)-1,2,4-triazole
CID 59129104
3-Tert-butyl-5-(oxan-4-yl)-4-propan-2-yl-1,2,4-triazole
CID 59485489
[2-(Oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methanamine
CID 65648870
[1-(5-Ethyl-2-methyl-1,2,4-triazol-3-yl)piperidin-4-yl]methanol
CID 66693570

Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-yl)-1,5-di(propan-2-yl)-1,2,4-triazole?
The IUPAC name of 3-(oxan-4-yl)-1,5-di(propan-2-yl)-1,2,4-triazole (CID 176773931) is 3-(oxan-4-yl)-1,5-di(propan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 3-(oxan-4-yl)-1,5-di(propan-2-yl)-1,2,4-triazole?
The canonical SMILES for 3-(oxan-4-yl)-1,5-di(propan-2-yl)-1,2,4-triazole is CC(C)c1nc(C2CCOCC2)nn1C(C)C.
What is the InChIKey of 3-(oxan-4-yl)-1,5-di(propan-2-yl)-1,2,4-triazole?
The InChIKey is KKBRBYJDEBTSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-9(2)13-14-12(15-16(13)10(3)4)11-5-7-17-8-6-11/h9-11H,5-8H2,1-4H3.
What are the key properties of 3-(oxan-4-yl)-1,5-di(propan-2-yl)-1,2,4-triazole?
3-(oxan-4-yl)-1,5-di(propan-2-yl)-1,2,4-triazole has a molecular weight of 237.35 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-yl)-1,5-di(propan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 176773931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).