4-methyl-3-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-1,5-dien-1-yl]-1,2,4-triazole

C21H26BN3O2 — CID 166556730

IUPAC4-methyl-3-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-1,5-dien-1-yl]-1,2,4-triazole
SMILESCn1cnnc1C1=CCCC=C1c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C21H26BN3O2/c1-20(2)21(3,4)27-22(26-20)16-10-8-9-15(13-16)17-11-6-7-12-18(17)19-24-23-14-25(19)5/h8-14H,6-7H2,1-5H3
InChIKeySYXBPQQYEICLKA-UHFFFAOYSA-N
MW363.27 g/mol
LogP3.38
Rot. Bonds3

About 4-methyl-3-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-1,5-dien-1-yl]-1,2,4-triazole

4-methyl-3-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-1,5-dien-1-yl]-1,2,4-triazole (PubChem CID 166556730) has the molecular formula C21H26BN3O2 and a molecular weight of 363.27 g/mol. Its IUPAC name is 4-methyl-3-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-1,5-dien-1-yl]-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-1,5-dien-1-yl]-1,2,4-triazole
PubChem CID166556730
Molecular FormulaC21H26BN3O2
Molecular Weight363.27 g/mol
Exact Mass363.21
IUPAC Name4-methyl-3-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-1,5-dien-1-yl]-1,2,4-triazole
SMILESCn1cnnc1C1=CCCC=C1c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C21H26BN3O2/c1-20(2)21(3,4)27-22(26-20)16-10-8-9-15(13-16)17-11-6-7-12-18(17)19-24-23-14-25(19)5/h8-14H,6-7H2,1-5H3
InChIKeySYXBPQQYEICLKA-UHFFFAOYSA-N
XLogP3.38
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.27
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,5-dimethyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazole
CID 153498752
1-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazole
CID 170627567
4,4,5,5-tetramethyl-2-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 123477261
4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 57416227
4,4,5,5-tetramethyl-2-[3-(2-phenylphenyl)phenyl]-1,3,2-dioxaborolane
CID 142728939
3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
CID 155691422
1-(cyclopropylmethyl)-3,5-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole
CID 170556507
2-methyl-4-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 176842902
2-[3-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 151259521
5,5,7,7-tetramethyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6H-cyclopenta[c]pyridine
CID 140676905
9-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
CID 147176198
4,4,5,5-tetramethyl-2-(3-naphthalen-2-ylphenyl)-1,3,2-dioxaborolane
CID 164886110

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-1,5-dien-1-yl]-1,2,4-triazole?
The IUPAC name of 4-methyl-3-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-1,5-dien-1-yl]-1,2,4-triazole (CID 166556730) is 4-methyl-3-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-1,5-dien-1-yl]-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-1,5-dien-1-yl]-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-1,5-dien-1-yl]-1,2,4-triazole is Cn1cnnc1C1=CCCC=C1c1cccc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 4-methyl-3-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-1,5-dien-1-yl]-1,2,4-triazole?
The InChIKey is SYXBPQQYEICLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BN3O2/c1-20(2)21(3,4)27-22(26-20)16-10-8-9-15(13-16)17-11-6-7-12-18(17)19-24-23-14-25(19)5/h8-14H,6-7H2,1-5H3.
What are the key properties of 4-methyl-3-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-1,5-dien-1-yl]-1,2,4-triazole?
4-methyl-3-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-1,5-dien-1-yl]-1,2,4-triazole has a molecular weight of 363.27 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-1,5-dien-1-yl]-1,2,4-triazole is sourced from PubChem (CID 166556730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).