azido(trimethyl)silane;methane;methyl 4-cyclobutyl-5-ethynyl-2-methylbenzoate;methyl 4-cyclobutyl-2-methyl-5-(2H-triazol-4-yl)benzoate

C34H46N6O4Si — CID 159700371

IUPACazido(trimethyl)silane;methane;methyl 4-cyclobutyl-5-ethynyl-2-methylbenzoate;methyl 4-cyclobutyl-2-methyl-5-(2H-triazol-4-yl)benzoate
SMILESC.C#Cc1cc(C(=O)OC)c(C)cc1C1CCC1.COC(=O)c1cc(-c2cn[nH]n2)c(C2CCC2)cc1C.C[Si](C)(C)N=[N+]=[N-]
InChIInChI=1S/C15H17N3O2.C15H16O2.C3H9N3Si.CH4/c1-9-6-12(10-4-3-5-10)13(14-8-16-18-17-14)7-11(9)15(19)20-2;1-4-11-9-13(15(16)17-3)10(2)8-14(11)12-6-5-7-12;1-7(2,3)6-5-4;/h6-8,10H,3-5H2,1-2H3,(H,16,17,18);1,8-9,12H,5-7H2,2-3H3;1-3H3;1H4
InChIKeyMXNTWBURGVFYDK-UHFFFAOYSA-N
MW630.87 g/mol
LogP8.63
Rot. Bonds6

About azido(trimethyl)silane;methane;methyl 4-cyclobutyl-5-ethynyl-2-methylbenzoate;methyl 4-cyclobutyl-2-methyl-5-(2H-triazol-4-yl)benzoate

azido(trimethyl)silane;methane;methyl 4-cyclobutyl-5-ethynyl-2-methylbenzoate;methyl 4-cyclobutyl-2-methyl-5-(2H-triazol-4-yl)benzoate (PubChem CID 159700371) has the molecular formula C34H46N6O4Si and a molecular weight of 630.87 g/mol. Its IUPAC name is azido(trimethyl)silane;methane;methyl 4-cyclobutyl-5-ethynyl-2-methylbenzoate;methyl 4-cyclobutyl-2-methyl-5-(2H-triazol-4-yl)benzoate.

Molecular Properties

Compound Nameazido(trimethyl)silane;methane;methyl 4-cyclobutyl-5-ethynyl-2-methylbenzoate;methyl 4-cyclobutyl-2-methyl-5-(2H-triazol-4-yl)benzoate
PubChem CID159700371
Molecular FormulaC34H46N6O4Si
Molecular Weight630.87 g/mol
Exact Mass630.33
IUPAC Nameazido(trimethyl)silane;methane;methyl 4-cyclobutyl-5-ethynyl-2-methylbenzoate;methyl 4-cyclobutyl-2-methyl-5-(2H-triazol-4-yl)benzoate
SMILESC.C#Cc1cc(C(=O)OC)c(C)cc1C1CCC1.COC(=O)c1cc(-c2cn[nH]n2)c(C2CCC2)cc1C.C[Si](C)(C)N=[N+]=[N-]
InChIInChI=1S/C15H17N3O2.C15H16O2.C3H9N3Si.CH4/c1-9-6-12(10-4-3-5-10)13(14-8-16-18-17-14)7-11(9)15(19)20-2;1-4-11-9-13(15(16)17-3)10(2)8-14(11)12-6-5-7-12;1-7(2,3)6-5-4;/h6-8,10H,3-5H2,1-2H3,(H,16,17,18);1,8-9,12H,5-7H2,2-3H3;1-3H3;1H4
InChIKeyMXNTWBURGVFYDK-UHFFFAOYSA-N
XLogP8.63
TPSA142.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.87
LogP ≤ 58.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azido(trimethyl)silane;methane;methyl 4-cyclobutyl-5-ethynyl-2-methylbenzoate;methyl 4-cyclobutyl-2-methyl-5-(2H-triazol-4-yl)benzoate?
The IUPAC name of azido(trimethyl)silane;methane;methyl 4-cyclobutyl-5-ethynyl-2-methylbenzoate;methyl 4-cyclobutyl-2-methyl-5-(2H-triazol-4-yl)benzoate (CID 159700371) is azido(trimethyl)silane;methane;methyl 4-cyclobutyl-5-ethynyl-2-methylbenzoate;methyl 4-cyclobutyl-2-methyl-5-(2H-triazol-4-yl)benzoate.
What is the SMILES notation for azido(trimethyl)silane;methane;methyl 4-cyclobutyl-5-ethynyl-2-methylbenzoate;methyl 4-cyclobutyl-2-methyl-5-(2H-triazol-4-yl)benzoate?
The canonical SMILES for azido(trimethyl)silane;methane;methyl 4-cyclobutyl-5-ethynyl-2-methylbenzoate;methyl 4-cyclobutyl-2-methyl-5-(2H-triazol-4-yl)benzoate is C.C#Cc1cc(C(=O)OC)c(C)cc1C1CCC1.COC(=O)c1cc(-c2cn[nH]n2)c(C2CCC2)cc1C.C[Si](C)(C)N=[N+]=[N-].
What is the InChIKey of azido(trimethyl)silane;methane;methyl 4-cyclobutyl-5-ethynyl-2-methylbenzoate;methyl 4-cyclobutyl-2-methyl-5-(2H-triazol-4-yl)benzoate?
The InChIKey is MXNTWBURGVFYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2.C15H16O2.C3H9N3Si.CH4/c1-9-6-12(10-4-3-5-10)13(14-8-16-18-17-14)7-11(9)15(19)20-2;1-4-11-9-13(15(16)17-3)10(2)8-14(11)12-6-5-7-12;1-7(2,3)6-5-4;/h6-8,10H,3-5H2,1-2H3,(H,16,17,18);1,8-9,12H,5-7H2,2-3H3;1-3H3;1H4.
What are the key properties of azido(trimethyl)silane;methane;methyl 4-cyclobutyl-5-ethynyl-2-methylbenzoate;methyl 4-cyclobutyl-2-methyl-5-(2H-triazol-4-yl)benzoate?
azido(trimethyl)silane;methane;methyl 4-cyclobutyl-5-ethynyl-2-methylbenzoate;methyl 4-cyclobutyl-2-methyl-5-(2H-triazol-4-yl)benzoate has a molecular weight of 630.87 g/mol, XLogP of 8.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azido(trimethyl)silane;methane;methyl 4-cyclobutyl-5-ethynyl-2-methylbenzoate;methyl 4-cyclobutyl-2-methyl-5-(2H-triazol-4-yl)benzoate is sourced from PubChem (CID 159700371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).