[bis(3-methyldioxiran-3-yl)-[3-(1,2,4-triazol-1-yl)propyl]silyl] acetate

C11H17N3O6Si — CID 59630478

IUPAC[bis(3-methyldioxiran-3-yl)-[3-(1,2,4-triazol-1-yl)propyl]silyl] acetate
SMILESCC(=O)O[Si](CCCn1cncn1)(C1(C)OO1)C1(C)OO1
InChIInChI=1S/C11H17N3O6Si/c1-9(15)16-21(10(2)17-18-10,11(3)19-20-11)6-4-5-14-8-12-7-13-14/h7-8H,4-6H2,1-3H3
InChIKeyYOGMCDUNGVJBLX-UHFFFAOYSA-N
MW315.36 g/mol
LogP0.61
Rot. Bonds7

About [bis(3-methyldioxiran-3-yl)-[3-(1,2,4-triazol-1-yl)propyl]silyl] acetate

[bis(3-methyldioxiran-3-yl)-[3-(1,2,4-triazol-1-yl)propyl]silyl] acetate (PubChem CID 59630478) has the molecular formula C11H17N3O6Si and a molecular weight of 315.36 g/mol. Its IUPAC name is [bis(3-methyldioxiran-3-yl)-[3-(1,2,4-triazol-1-yl)propyl]silyl] acetate.

Molecular Properties

Compound Name[bis(3-methyldioxiran-3-yl)-[3-(1,2,4-triazol-1-yl)propyl]silyl] acetate
PubChem CID59630478
Molecular FormulaC11H17N3O6Si
Molecular Weight315.36 g/mol
Exact Mass315.09
IUPAC Name[bis(3-methyldioxiran-3-yl)-[3-(1,2,4-triazol-1-yl)propyl]silyl] acetate
SMILESCC(=O)O[Si](CCCn1cncn1)(C1(C)OO1)C1(C)OO1
InChIInChI=1S/C11H17N3O6Si/c1-9(15)16-21(10(2)17-18-10,11(3)19-20-11)6-4-5-14-8-12-7-13-14/h7-8H,4-6H2,1-3H3
InChIKeyYOGMCDUNGVJBLX-UHFFFAOYSA-N
XLogP0.61
TPSA107.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-(1,2,4-triazol-1-yl)propyl 3-oxobutanoate
CID 139677571
N-methyl-4-(1,2,4-triazol-1-yl)butanamide
CID 61037544
1-(3-methylsulfanylpropyl)-1,2,4-triazole
CID 115651022
3-[5-(1,2,4-triazol-1-yl)pentan-2-yloxy]propan-1-ol
CID 129273593
ethyl 2-oxo-5-(1,2,4-triazol-1-yl)pentanoate
CID 140993818
N-(3-hydroxypropyl)-4-(1,2,4-triazol-1-yl)butanamide
CID 110899828
4-(1,2,4-triazol-1-yl)butanehydrazide
CID 63572043
methyl 3-(1,2,4-triazol-1-yl)propanoate;hydrochloride
CID 51051880
10-(1,2,4-triazol-1-yl)decan-1-amine
CID 19742667
N-methyl-5-(1,2,4-triazol-1-yl)pentan-1-amine
CID 62449237
1-(3-ethylsulfonylpropyl)-1,2,4-triazole
CID 65097350
tert-butyl N-[2-(1,2,4-triazol-1-yl)ethyl]carbamate
CID 130752729

Frequently Asked Questions

What is the IUPAC name of [bis(3-methyldioxiran-3-yl)-[3-(1,2,4-triazol-1-yl)propyl]silyl] acetate?
The IUPAC name of [bis(3-methyldioxiran-3-yl)-[3-(1,2,4-triazol-1-yl)propyl]silyl] acetate (CID 59630478) is [bis(3-methyldioxiran-3-yl)-[3-(1,2,4-triazol-1-yl)propyl]silyl] acetate.
What is the SMILES notation for [bis(3-methyldioxiran-3-yl)-[3-(1,2,4-triazol-1-yl)propyl]silyl] acetate?
The canonical SMILES for [bis(3-methyldioxiran-3-yl)-[3-(1,2,4-triazol-1-yl)propyl]silyl] acetate is CC(=O)O[Si](CCCn1cncn1)(C1(C)OO1)C1(C)OO1.
What is the InChIKey of [bis(3-methyldioxiran-3-yl)-[3-(1,2,4-triazol-1-yl)propyl]silyl] acetate?
The InChIKey is YOGMCDUNGVJBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O6Si/c1-9(15)16-21(10(2)17-18-10,11(3)19-20-11)6-4-5-14-8-12-7-13-14/h7-8H,4-6H2,1-3H3.
What are the key properties of [bis(3-methyldioxiran-3-yl)-[3-(1,2,4-triazol-1-yl)propyl]silyl] acetate?
[bis(3-methyldioxiran-3-yl)-[3-(1,2,4-triazol-1-yl)propyl]silyl] acetate has a molecular weight of 315.36 g/mol, XLogP of 0.61, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(3-methyldioxiran-3-yl)-[3-(1,2,4-triazol-1-yl)propyl]silyl] acetate is sourced from PubChem (CID 59630478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).