2-[3-[(5-ethyl-2H-triazol-4-yl)oxy]phenyl]ethynyl-tri(propan-2-yl)silane

C21H31N3OSi — CID 155653505

IUPAC2-[3-[(5-ethyl-2H-triazol-4-yl)oxy]phenyl]ethynyl-tri(propan-2-yl)silane
SMILESCCc1n[nH]nc1Oc1cccc(C#C[Si](C(C)C)(C(C)C)C(C)C)c1
InChIInChI=1S/C21H31N3OSi/c1-8-20-21(23-24-22-20)25-19-11-9-10-18(14-19)12-13-26(15(2)3,16(4)5)17(6)7/h9-11,14-17H,8H2,1-7H3,(H,22,23,24)
InChIKeyMBVCSXXVOULQIW-UHFFFAOYSA-N
MW369.59 g/mol
LogP5.73
Rot. Bonds6

About 2-[3-[(5-ethyl-2H-triazol-4-yl)oxy]phenyl]ethynyl-tri(propan-2-yl)silane

2-[3-[(5-ethyl-2H-triazol-4-yl)oxy]phenyl]ethynyl-tri(propan-2-yl)silane (PubChem CID 155653505) has the molecular formula C21H31N3OSi and a molecular weight of 369.59 g/mol. Its IUPAC name is 2-[3-[(5-ethyl-2H-triazol-4-yl)oxy]phenyl]ethynyl-tri(propan-2-yl)silane.

Molecular Properties

Compound Name2-[3-[(5-ethyl-2H-triazol-4-yl)oxy]phenyl]ethynyl-tri(propan-2-yl)silane
PubChem CID155653505
Molecular FormulaC21H31N3OSi
Molecular Weight369.59 g/mol
Exact Mass369.22
IUPAC Name2-[3-[(5-ethyl-2H-triazol-4-yl)oxy]phenyl]ethynyl-tri(propan-2-yl)silane
SMILESCCc1n[nH]nc1Oc1cccc(C#C[Si](C(C)C)(C(C)C)C(C)C)c1
InChIInChI=1S/C21H31N3OSi/c1-8-20-21(23-24-22-20)25-19-11-9-10-18(14-19)12-13-26(15(2)3,16(4)5)17(6)7/h9-11,14-17H,8H2,1-7H3,(H,22,23,24)
InChIKeyMBVCSXXVOULQIW-UHFFFAOYSA-N
XLogP5.73
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.59
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-ethyl-2H-triazol-4-yl)oxy]phenyl]ethynyl-tri(propan-2-yl)silane?
The IUPAC name of 2-[3-[(5-ethyl-2H-triazol-4-yl)oxy]phenyl]ethynyl-tri(propan-2-yl)silane (CID 155653505) is 2-[3-[(5-ethyl-2H-triazol-4-yl)oxy]phenyl]ethynyl-tri(propan-2-yl)silane.
What is the SMILES notation for 2-[3-[(5-ethyl-2H-triazol-4-yl)oxy]phenyl]ethynyl-tri(propan-2-yl)silane?
The canonical SMILES for 2-[3-[(5-ethyl-2H-triazol-4-yl)oxy]phenyl]ethynyl-tri(propan-2-yl)silane is CCc1n[nH]nc1Oc1cccc(C#C[Si](C(C)C)(C(C)C)C(C)C)c1.
What is the InChIKey of 2-[3-[(5-ethyl-2H-triazol-4-yl)oxy]phenyl]ethynyl-tri(propan-2-yl)silane?
The InChIKey is MBVCSXXVOULQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3OSi/c1-8-20-21(23-24-22-20)25-19-11-9-10-18(14-19)12-13-26(15(2)3,16(4)5)17(6)7/h9-11,14-17H,8H2,1-7H3,(H,22,23,24).
What are the key properties of 2-[3-[(5-ethyl-2H-triazol-4-yl)oxy]phenyl]ethynyl-tri(propan-2-yl)silane?
2-[3-[(5-ethyl-2H-triazol-4-yl)oxy]phenyl]ethynyl-tri(propan-2-yl)silane has a molecular weight of 369.59 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-ethyl-2H-triazol-4-yl)oxy]phenyl]ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 155653505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).