1-[(4-methoxyphenyl)methyl]-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole

C18H24BN3O3 — CID 168934691

IUPAC1-[(4-methoxyphenyl)methyl]-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
SMILESCOc1ccc(Cn2cc(C=CB3OC(C)(C)C(C)(C)O3)nn2)cc1
InChIInChI=1S/C18H24BN3O3/c1-17(2)18(3,4)25-19(24-17)11-10-15-13-22(21-20-15)12-14-6-8-16(23-5)9-7-14/h6-11,13H,12H2,1-5H3
InChIKeyUGNJMBMIWBMAAO-UHFFFAOYSA-N
MW341.22 g/mol
LogP2.98
Rot. Bonds5

About 1-[(4-methoxyphenyl)methyl]-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole

1-[(4-methoxyphenyl)methyl]-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole (PubChem CID 168934691) has the molecular formula C18H24BN3O3 and a molecular weight of 341.22 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
PubChem CID168934691
Molecular FormulaC18H24BN3O3
Molecular Weight341.22 g/mol
Exact Mass341.19
IUPAC Name1-[(4-methoxyphenyl)methyl]-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
SMILESCOc1ccc(Cn2cc(C=CB3OC(C)(C)C(C)(C)O3)nn2)cc1
InChIInChI=1S/C18H24BN3O3/c1-17(2)18(3,4)25-19(24-17)11-10-15-13-22(21-20-15)12-14-6-8-16(23-5)9-7-14/h6-11,13H,12H2,1-5H3
InChIKeyUGNJMBMIWBMAAO-UHFFFAOYSA-N
XLogP2.98
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.22
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-ethenyl-1-[(4-methoxyphenyl)methyl]triazole
CID 69000286
3-fluoro-2-methoxy-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 74890743
4-(methoxymethyl)-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 74890692
[(E)-2-fluoro-3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]prop-2-enyl] methanesulfonate
CID 176907187
2-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]-6-methoxyphenol
CID 171110688
2-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]acetonitrile
CID 171338528
(Z)-3-(1-benzyltriazol-4-yl)prop-2-enal
CID 25323162
2-[(E)-2-(5-methoxyfuran-2-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 165471050
1-[(4-methoxyphenyl)methyl]-N,N-diphenyltriazol-4-amine
CID 177499742
2-ethyl-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 57416551
3-chloro-2-fluoro-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 74789093
1-benzyl-4-(4-methoxyphenyl)triazole
CID 159416522

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole (CID 168934691) is 1-[(4-methoxyphenyl)methyl]-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole is COc1ccc(Cn2cc(C=CB3OC(C)(C)C(C)(C)O3)nn2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole?
The InChIKey is UGNJMBMIWBMAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BN3O3/c1-17(2)18(3,4)25-19(24-17)11-10-15-13-22(21-20-15)12-14-6-8-16(23-5)9-7-14/h6-11,13H,12H2,1-5H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole?
1-[(4-methoxyphenyl)methyl]-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole has a molecular weight of 341.22 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole is sourced from PubChem (CID 168934691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).