tert-butyl-[[4-methyl-5-(4-methylcyclohexyl)-1,2,4-triazol-3-yl]methoxy]-diphenylsilane

C27H37N3OSi — CID 150294922

IUPACtert-butyl-[[4-methyl-5-(4-methylcyclohexyl)-1,2,4-triazol-3-yl]methoxy]-diphenylsilane
SMILESCC1CCC(c2nnc(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)n2C)CC1
InChIInChI=1S/C27H37N3OSi/c1-21-16-18-22(19-17-21)26-29-28-25(30(26)5)20-31-32(27(2,3)4,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-15,21-22H,16-20H2,1-5H3
InChIKeyGIJRTWPEMAHUJA-UHFFFAOYSA-N
MW447.70 g/mol
LogP5.19
Rot. Bonds6

About tert-butyl-[[4-methyl-5-(4-methylcyclohexyl)-1,2,4-triazol-3-yl]methoxy]-diphenylsilane

tert-butyl-[[4-methyl-5-(4-methylcyclohexyl)-1,2,4-triazol-3-yl]methoxy]-diphenylsilane (PubChem CID 150294922) has the molecular formula C27H37N3OSi and a molecular weight of 447.70 g/mol. Its IUPAC name is tert-butyl-[[4-methyl-5-(4-methylcyclohexyl)-1,2,4-triazol-3-yl]methoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[[4-methyl-5-(4-methylcyclohexyl)-1,2,4-triazol-3-yl]methoxy]-diphenylsilane
PubChem CID150294922
Molecular FormulaC27H37N3OSi
Molecular Weight447.70 g/mol
Exact Mass447.27
IUPAC Nametert-butyl-[[4-methyl-5-(4-methylcyclohexyl)-1,2,4-triazol-3-yl]methoxy]-diphenylsilane
SMILESCC1CCC(c2nnc(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)n2C)CC1
InChIInChI=1S/C27H37N3OSi/c1-21-16-18-22(19-17-21)26-29-28-25(30(26)5)20-31-32(27(2,3)4,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-15,21-22H,16-20H2,1-5H3
InChIKeyGIJRTWPEMAHUJA-UHFFFAOYSA-N
XLogP5.19
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.70
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methyl-5-(4-methylcyclohexyl)-1,2,4-triazol-3-yl]methoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[[4-methyl-5-(4-methylcyclohexyl)-1,2,4-triazol-3-yl]methoxy]-diphenylsilane (CID 150294922) is tert-butyl-[[4-methyl-5-(4-methylcyclohexyl)-1,2,4-triazol-3-yl]methoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[[4-methyl-5-(4-methylcyclohexyl)-1,2,4-triazol-3-yl]methoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[[4-methyl-5-(4-methylcyclohexyl)-1,2,4-triazol-3-yl]methoxy]-diphenylsilane is CC1CCC(c2nnc(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)n2C)CC1.
What is the InChIKey of tert-butyl-[[4-methyl-5-(4-methylcyclohexyl)-1,2,4-triazol-3-yl]methoxy]-diphenylsilane?
The InChIKey is GIJRTWPEMAHUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3OSi/c1-21-16-18-22(19-17-21)26-29-28-25(30(26)5)20-31-32(27(2,3)4,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-15,21-22H,16-20H2,1-5H3.
What are the key properties of tert-butyl-[[4-methyl-5-(4-methylcyclohexyl)-1,2,4-triazol-3-yl]methoxy]-diphenylsilane?
tert-butyl-[[4-methyl-5-(4-methylcyclohexyl)-1,2,4-triazol-3-yl]methoxy]-diphenylsilane has a molecular weight of 447.70 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[4-methyl-5-(4-methylcyclohexyl)-1,2,4-triazol-3-yl]methoxy]-diphenylsilane is sourced from PubChem (CID 150294922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).