2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)siletan-1-yl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole-5-carbaldehyde

C22H19F3N4O2Si — CID 166557016

IUPAC2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)siletan-1-yl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole-5-carbaldehyde
SMILESCC1C[Si](c2cccc(-c3nc4cc(C=O)cc(C(F)(F)F)c4o3)c2)(c2nncn2C)C1
InChIInChI=1S/C22H19F3N4O2Si/c1-13-10-32(11-13,21-28-26-12-29(21)2)16-5-3-4-15(8-16)20-27-18-7-14(9-30)6-17(19(18)31-20)22(23,24)25/h3-9,12-13H,10-11H2,1-2H3
InChIKeyLUQBUKJWXYIQNP-UHFFFAOYSA-N
MW456.50 g/mol
LogP3.67
Rot. Bonds4

About 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)siletan-1-yl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole-5-carbaldehyde

2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)siletan-1-yl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole-5-carbaldehyde (PubChem CID 166557016) has the molecular formula C22H19F3N4O2Si and a molecular weight of 456.50 g/mol. Its IUPAC name is 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)siletan-1-yl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)siletan-1-yl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole-5-carbaldehyde
PubChem CID166557016
Molecular FormulaC22H19F3N4O2Si
Molecular Weight456.50 g/mol
Exact Mass456.12
IUPAC Name2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)siletan-1-yl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole-5-carbaldehyde
SMILESCC1C[Si](c2cccc(-c3nc4cc(C=O)cc(C(F)(F)F)c4o3)c2)(c2nncn2C)C1
InChIInChI=1S/C22H19F3N4O2Si/c1-13-10-32(11-13,21-28-26-12-29(21)2)16-5-3-4-15(8-16)20-27-18-7-14(9-30)6-17(19(18)31-20)22(23,24)25/h3-9,12-13H,10-11H2,1-2H3
InChIKeyLUQBUKJWXYIQNP-UHFFFAOYSA-N
XLogP3.67
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)siletan-1-yl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole-5-carbaldehyde?
The IUPAC name of 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)siletan-1-yl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole-5-carbaldehyde (CID 166557016) is 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)siletan-1-yl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole-5-carbaldehyde.
What is the SMILES notation for 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)siletan-1-yl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole-5-carbaldehyde?
The canonical SMILES for 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)siletan-1-yl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole-5-carbaldehyde is CC1C[Si](c2cccc(-c3nc4cc(C=O)cc(C(F)(F)F)c4o3)c2)(c2nncn2C)C1.
What is the InChIKey of 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)siletan-1-yl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole-5-carbaldehyde?
The InChIKey is LUQBUKJWXYIQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O2Si/c1-13-10-32(11-13,21-28-26-12-29(21)2)16-5-3-4-15(8-16)20-27-18-7-14(9-30)6-17(19(18)31-20)22(23,24)25/h3-9,12-13H,10-11H2,1-2H3.
What are the key properties of 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)siletan-1-yl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole-5-carbaldehyde?
2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)siletan-1-yl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole-5-carbaldehyde has a molecular weight of 456.50 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)siletan-1-yl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole-5-carbaldehyde is sourced from PubChem (CID 166557016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).