1-[[2-phenyl-4-(propan-2-yloxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole

C16H21N3O3 — CID 129132218

IUPAC1-[[2-phenyl-4-(propan-2-yloxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
SMILESCC(C)OCC1COC(Cn2cncn2)(c2ccccc2)O1
InChIInChI=1S/C16H21N3O3/c1-13(2)20-8-15-9-21-16(22-15,10-19-12-17-11-18-19)14-6-4-3-5-7-14/h3-7,11-13,15H,8-10H2,1-2H3
InChIKeyMLWHFLQISZWIFA-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.97
Rot. Bonds6

About 1-[[2-phenyl-4-(propan-2-yloxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole

1-[[2-phenyl-4-(propan-2-yloxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole (PubChem CID 129132218) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-[[2-phenyl-4-(propan-2-yloxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[2-phenyl-4-(propan-2-yloxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
PubChem CID129132218
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name1-[[2-phenyl-4-(propan-2-yloxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
SMILESCC(C)OCC1COC(Cn2cncn2)(c2ccccc2)O1
InChIInChI=1S/C16H21N3O3/c1-13(2)20-8-15-9-21-16(22-15,10-19-12-17-11-18-19)14-6-4-3-5-7-14/h3-7,11-13,15H,8-10H2,1-2H3
InChIKeyMLWHFLQISZWIFA-UHFFFAOYSA-N
XLogP1.97
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S,4S)-2-(4-bromophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate
CID 18605079
1-[[2-(4-chlorophenyl)-4-(naphthalen-2-yloxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 71602518
1-[[(2R,4S)-2-(1-benzofuran-2-yl)-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 3062603
1-[[2-(4-methoxyphenyl)-4-[(4-pyrrol-1-ylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 23460916
[(2R,4S)-2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanethiol
CID 10380776
1-[[2-(4-bromophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 3804769
ethane;1-[4-[4-[4-[[2-phenyl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4H-imidazol-5-one
CID 161426042
1-[[(2R,4S)-2-(1-benzofuran-2-yl)-4-(phenoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 3062605
[2-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol
CID 21281912
1-[[2-(4-chlorophenyl)-4-[2-(2-ethoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 123422774
1-[[(2S,4S)-2-(1-benzofuran-2-yl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 24847167
1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 54370593

Frequently Asked Questions

What is the IUPAC name of 1-[[2-phenyl-4-(propan-2-yloxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[2-phenyl-4-(propan-2-yloxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole (CID 129132218) is 1-[[2-phenyl-4-(propan-2-yloxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[2-phenyl-4-(propan-2-yloxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[2-phenyl-4-(propan-2-yloxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole is CC(C)OCC1COC(Cn2cncn2)(c2ccccc2)O1.
What is the InChIKey of 1-[[2-phenyl-4-(propan-2-yloxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
The InChIKey is MLWHFLQISZWIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-13(2)20-8-15-9-21-16(22-15,10-19-12-17-11-18-19)14-6-4-3-5-7-14/h3-7,11-13,15H,8-10H2,1-2H3.
What are the key properties of 1-[[2-phenyl-4-(propan-2-yloxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
1-[[2-phenyl-4-(propan-2-yloxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole has a molecular weight of 303.36 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-phenyl-4-(propan-2-yloxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 129132218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).