1-[(2-phenyl-1,3-dioxol-2-yl)methyl]-1,2,4-triazole

C12H11N3O2 — CID 156783536

IUPAC1-[(2-phenyl-1,3-dioxol-2-yl)methyl]-1,2,4-triazole
SMILESC1=COC(Cn2cncn2)(c2ccccc2)O1
InChIInChI=1S/C12H11N3O2/c1-2-4-11(5-3-1)12(16-6-7-17-12)8-15-10-13-9-14-15/h1-7,9-10H,8H2
InChIKeySJUCYDUJZCDOMD-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.65
Rot. Bonds3

About 1-[(2-phenyl-1,3-dioxol-2-yl)methyl]-1,2,4-triazole

1-[(2-phenyl-1,3-dioxol-2-yl)methyl]-1,2,4-triazole (PubChem CID 156783536) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 1-[(2-phenyl-1,3-dioxol-2-yl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[(2-phenyl-1,3-dioxol-2-yl)methyl]-1,2,4-triazole
PubChem CID156783536
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name1-[(2-phenyl-1,3-dioxol-2-yl)methyl]-1,2,4-triazole
SMILESC1=COC(Cn2cncn2)(c2ccccc2)O1
InChIInChI=1S/C12H11N3O2/c1-2-4-11(5-3-1)12(16-6-7-17-12)8-15-10-13-9-14-15/h1-7,9-10H,8H2
InChIKeySJUCYDUJZCDOMD-UHFFFAOYSA-N
XLogP1.65
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[2-phenyl-4-(propan-2-yloxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 129132218
1-[[3-(4-chlorophenyl)-2-phenyloxiran-2-yl]methyl]-1,2,4-triazole
CID 13232416
1-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;oxalic acid;hydrate
CID 70607194
1-[[(4S,5R)-5-(2,4-dichlorophenyl)-4-phenyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
CID 3007670
2-methyl-3,5-diphenyl-3-(1,2,4-triazol-1-ylmethyl)-1,2-oxazolidine
CID 14199988
[2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxol-4-yl]methanol
CID 141112244
1-[(4-methyl-2-naphthalen-2-yl-1,3-dioxolan-2-yl)methyl]-1,2,4-triazole
CID 11460634
[(2R,4S)-2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanethiol
CID 10380776
[(2S,4S)-2-(4-bromophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate
CID 18605079
[2-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol
CID 21281912
2-(1,3-benzothiazol-2-yl)-4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole
CID 155672458
(2R,3R)-5-bromo-2-[(S)-hydroxy(phenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-3H-1-benzofuran-3-ol
CID 40628776

Frequently Asked Questions

What is the IUPAC name of 1-[(2-phenyl-1,3-dioxol-2-yl)methyl]-1,2,4-triazole?
The IUPAC name of 1-[(2-phenyl-1,3-dioxol-2-yl)methyl]-1,2,4-triazole (CID 156783536) is 1-[(2-phenyl-1,3-dioxol-2-yl)methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[(2-phenyl-1,3-dioxol-2-yl)methyl]-1,2,4-triazole?
The canonical SMILES for 1-[(2-phenyl-1,3-dioxol-2-yl)methyl]-1,2,4-triazole is C1=COC(Cn2cncn2)(c2ccccc2)O1.
What is the InChIKey of 1-[(2-phenyl-1,3-dioxol-2-yl)methyl]-1,2,4-triazole?
The InChIKey is SJUCYDUJZCDOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-2-4-11(5-3-1)12(16-6-7-17-12)8-15-10-13-9-14-15/h1-7,9-10H,8H2.
What are the key properties of 1-[(2-phenyl-1,3-dioxol-2-yl)methyl]-1,2,4-triazole?
1-[(2-phenyl-1,3-dioxol-2-yl)methyl]-1,2,4-triazole has a molecular weight of 229.24 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-phenyl-1,3-dioxol-2-yl)methyl]-1,2,4-triazole is sourced from PubChem (CID 156783536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).