1-[[3,3,4-trimethyl-2-(4-propan-2-ylphenyl)oxetan-2-yl]methyl]-1,2,4-triazole

C18H25N3O — CID 15008607

IUPAC1-[[3,3,4-trimethyl-2-(4-propan-2-ylphenyl)oxetan-2-yl]methyl]-1,2,4-triazole
SMILESCC(C)c1ccc(C2(Cn3cncn3)OC(C)C2(C)C)cc1
InChIInChI=1S/C18H25N3O/c1-13(2)15-6-8-16(9-7-15)18(10-21-12-19-11-20-21)17(4,5)14(3)22-18/h6-9,11-14H,10H2,1-5H3
InChIKeyZVZZVCTXSCDRTK-UHFFFAOYSA-N
MW299.42 g/mol
LogP3.74
Rot. Bonds4

About 1-[[3,3,4-trimethyl-2-(4-propan-2-ylphenyl)oxetan-2-yl]methyl]-1,2,4-triazole

1-[[3,3,4-trimethyl-2-(4-propan-2-ylphenyl)oxetan-2-yl]methyl]-1,2,4-triazole (PubChem CID 15008607) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is 1-[[3,3,4-trimethyl-2-(4-propan-2-ylphenyl)oxetan-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[3,3,4-trimethyl-2-(4-propan-2-ylphenyl)oxetan-2-yl]methyl]-1,2,4-triazole
PubChem CID15008607
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name1-[[3,3,4-trimethyl-2-(4-propan-2-ylphenyl)oxetan-2-yl]methyl]-1,2,4-triazole
SMILESCC(C)c1ccc(C2(Cn3cncn3)OC(C)C2(C)C)cc1
InChIInChI=1S/C18H25N3O/c1-13(2)15-6-8-16(9-7-15)18(10-21-12-19-11-20-21)17(4,5)14(3)22-18/h6-9,11-14H,10H2,1-5H3
InChIKeyZVZZVCTXSCDRTK-UHFFFAOYSA-N
XLogP3.74
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(4S,5S)-4-(4-chlorophenyl)-5-propan-2-yl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
CID 21148987
1-[[2-(4-chlorophenyl)-4-methyloxolan-2-yl]methyl]-1,2,4-triazole
CID 13235828
1-[[2-(4-chlorophenyl)-4,4-dimethyloxolan-2-yl]methyl]-1,2,4-triazole
CID 13235855
1-[(4-methyl-2-naphthalen-2-yl-1,3-dioxolan-2-yl)methyl]-1,2,4-triazole
CID 11460634
1-[[2-(4-bromophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 3804769
[(2R,4S)-2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanethiol
CID 10380776
1-[[(2R,3S)-2-(2,3-difluorophenyl)-3-methyloxiran-2-yl]methyl]-1,2,4-triazole
CID 86757717
1-[[3,4-dimethyl-2-[4-(trifluoromethoxy)phenyl]oxetan-2-yl]methyl]-1,2,4-triazole
CID 15008586
1-[[2-phenyl-4-(propan-2-yloxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 129132218
1-[[4-(4-chlorophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole;copper;hydrochloride
CID 70536416
1-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;oxalic acid;hydrate
CID 70607194
1-[[3-(4-chlorophenyl)-2-phenyloxiran-2-yl]methyl]-1,2,4-triazole
CID 13232416

Frequently Asked Questions

What is the IUPAC name of 1-[[3,3,4-trimethyl-2-(4-propan-2-ylphenyl)oxetan-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[3,3,4-trimethyl-2-(4-propan-2-ylphenyl)oxetan-2-yl]methyl]-1,2,4-triazole (CID 15008607) is 1-[[3,3,4-trimethyl-2-(4-propan-2-ylphenyl)oxetan-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[3,3,4-trimethyl-2-(4-propan-2-ylphenyl)oxetan-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[3,3,4-trimethyl-2-(4-propan-2-ylphenyl)oxetan-2-yl]methyl]-1,2,4-triazole is CC(C)c1ccc(C2(Cn3cncn3)OC(C)C2(C)C)cc1.
What is the InChIKey of 1-[[3,3,4-trimethyl-2-(4-propan-2-ylphenyl)oxetan-2-yl]methyl]-1,2,4-triazole?
The InChIKey is ZVZZVCTXSCDRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O/c1-13(2)15-6-8-16(9-7-15)18(10-21-12-19-11-20-21)17(4,5)14(3)22-18/h6-9,11-14H,10H2,1-5H3.
What are the key properties of 1-[[3,3,4-trimethyl-2-(4-propan-2-ylphenyl)oxetan-2-yl]methyl]-1,2,4-triazole?
1-[[3,3,4-trimethyl-2-(4-propan-2-ylphenyl)oxetan-2-yl]methyl]-1,2,4-triazole has a molecular weight of 299.42 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,3,4-trimethyl-2-(4-propan-2-ylphenyl)oxetan-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 15008607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).