tert-butyl-[[4-[5-[(6-chloropyridazin-3-yl)oxymethyl]-4-methyltriazol-1-yl]phenyl]methoxy]-dimethylsilane

C21H28ClN5O2Si — CID 167438732

IUPACtert-butyl-[[4-[5-[(6-chloropyridazin-3-yl)oxymethyl]-4-methyltriazol-1-yl]phenyl]methoxy]-dimethylsilane
SMILESCc1nnn(-c2ccc(CO[Si](C)(C)C(C)(C)C)cc2)c1COc1ccc(Cl)nn1
InChIInChI=1S/C21H28ClN5O2Si/c1-15-18(14-28-20-12-11-19(22)24-25-20)27(26-23-15)17-9-7-16(8-10-17)13-29-30(5,6)21(2,3)4/h7-12H,13-14H2,1-6H3
InChIKeyPOWPHFCGXCSTSG-UHFFFAOYSA-N
MW446.03 g/mol
LogP5.12
Rot. Bonds7

About tert-butyl-[[4-[5-[(6-chloropyridazin-3-yl)oxymethyl]-4-methyltriazol-1-yl]phenyl]methoxy]-dimethylsilane

tert-butyl-[[4-[5-[(6-chloropyridazin-3-yl)oxymethyl]-4-methyltriazol-1-yl]phenyl]methoxy]-dimethylsilane (PubChem CID 167438732) has the molecular formula C21H28ClN5O2Si and a molecular weight of 446.03 g/mol. Its IUPAC name is tert-butyl-[[4-[5-[(6-chloropyridazin-3-yl)oxymethyl]-4-methyltriazol-1-yl]phenyl]methoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[4-[5-[(6-chloropyridazin-3-yl)oxymethyl]-4-methyltriazol-1-yl]phenyl]methoxy]-dimethylsilane
PubChem CID167438732
Molecular FormulaC21H28ClN5O2Si
Molecular Weight446.03 g/mol
Exact Mass445.17
IUPAC Nametert-butyl-[[4-[5-[(6-chloropyridazin-3-yl)oxymethyl]-4-methyltriazol-1-yl]phenyl]methoxy]-dimethylsilane
SMILESCc1nnn(-c2ccc(CO[Si](C)(C)C(C)(C)C)cc2)c1COc1ccc(Cl)nn1
InChIInChI=1S/C21H28ClN5O2Si/c1-15-18(14-28-20-12-11-19(22)24-25-20)27(26-23-15)17-9-7-16(8-10-17)13-29-30(5,6)21(2,3)4/h7-12H,13-14H2,1-6H3
InChIKeyPOWPHFCGXCSTSG-UHFFFAOYSA-N
XLogP5.12
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.03
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[4-[5-[(6-chloropyridazin-3-yl)oxymethyl]-4-methyltriazol-1-yl]phenyl]methoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[4-[5-[(6-chloropyridazin-3-yl)oxymethyl]-4-methyltriazol-1-yl]phenyl]methoxy]-dimethylsilane (CID 167438732) is tert-butyl-[[4-[5-[(6-chloropyridazin-3-yl)oxymethyl]-4-methyltriazol-1-yl]phenyl]methoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[4-[5-[(6-chloropyridazin-3-yl)oxymethyl]-4-methyltriazol-1-yl]phenyl]methoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[4-[5-[(6-chloropyridazin-3-yl)oxymethyl]-4-methyltriazol-1-yl]phenyl]methoxy]-dimethylsilane is Cc1nnn(-c2ccc(CO[Si](C)(C)C(C)(C)C)cc2)c1COc1ccc(Cl)nn1.
What is the InChIKey of tert-butyl-[[4-[5-[(6-chloropyridazin-3-yl)oxymethyl]-4-methyltriazol-1-yl]phenyl]methoxy]-dimethylsilane?
The InChIKey is POWPHFCGXCSTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O2Si/c1-15-18(14-28-20-12-11-19(22)24-25-20)27(26-23-15)17-9-7-16(8-10-17)13-29-30(5,6)21(2,3)4/h7-12H,13-14H2,1-6H3.
What are the key properties of tert-butyl-[[4-[5-[(6-chloropyridazin-3-yl)oxymethyl]-4-methyltriazol-1-yl]phenyl]methoxy]-dimethylsilane?
tert-butyl-[[4-[5-[(6-chloropyridazin-3-yl)oxymethyl]-4-methyltriazol-1-yl]phenyl]methoxy]-dimethylsilane has a molecular weight of 446.03 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[4-[5-[(6-chloropyridazin-3-yl)oxymethyl]-4-methyltriazol-1-yl]phenyl]methoxy]-dimethylsilane is sourced from PubChem (CID 167438732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).