[benzotriazol-1-yl(phenylsulfanyl)methyl]-trimethylsilane

C16H19N3SSi — CID 4270717

IUPAC[benzotriazol-1-yl(phenylsulfanyl)methyl]-trimethylsilane
SMILESC[Si](C)(C)C(Sc1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C16H19N3SSi/c1-21(2,3)16(20-13-9-5-4-6-10-13)19-15-12-8-7-11-14(15)17-18-19/h4-12,16H,1-3H3
InChIKeyVUHFZWPWPSHLEA-UHFFFAOYSA-N
MW313.50 g/mol
LogP4.60
Rot. Bonds4

About [benzotriazol-1-yl(phenylsulfanyl)methyl]-trimethylsilane

[benzotriazol-1-yl(phenylsulfanyl)methyl]-trimethylsilane (PubChem CID 4270717) has the molecular formula C16H19N3SSi and a molecular weight of 313.50 g/mol. Its IUPAC name is [benzotriazol-1-yl(phenylsulfanyl)methyl]-trimethylsilane.

Molecular Properties

Compound Name[benzotriazol-1-yl(phenylsulfanyl)methyl]-trimethylsilane
PubChem CID4270717
Molecular FormulaC16H19N3SSi
Molecular Weight313.50 g/mol
Exact Mass313.11
IUPAC Name[benzotriazol-1-yl(phenylsulfanyl)methyl]-trimethylsilane
SMILESC[Si](C)(C)C(Sc1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C16H19N3SSi/c1-21(2,3)16(20-13-9-5-4-6-10-13)19-15-12-8-7-11-14(15)17-18-19/h4-12,16H,1-3H3
InChIKeyVUHFZWPWPSHLEA-UHFFFAOYSA-N
XLogP4.60
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.50
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(benzotriazol-1-yl)-1,2-bis(phenylsulfanyl)ethyl]benzotriazole
CID 3750406
[benzotriazol-1-yl(methoxy)methyl]-trimethylsilane
CID 3780985
1-(3-methyl-2-phenylsulfanylbutan-2-yl)benzotriazole
CID 3803457
1-(3,3-dimethylbutan-2-yl)benzotriazole
CID 175055537
1-(1,2-dibromo-3,3,3-trifluoropropyl)benzotriazole
CID 162787629
1-[furan-2-yl(phenyl)methyl]benzotriazole
CID 5142470
1-(3-methyl-1-methylsulfanylbutyl)benzotriazole
CID 3697894
(1R)-1-(benzotriazol-1-yl)propan-1-ol
CID 640749
1-(1-fluoro-2,2-dimethylpropyl)benzotriazole
CID 4562085
4-[benzotriazol-1-yl(trimethylsilyl)methyl]-N,N-dimethylaniline
CID 3784942
1-(1,2-diphenylethyl)benzotriazole
CID 3713183
1-[phenoxy(phenyl)methyl]benzotriazole
CID 3778951

Frequently Asked Questions

What is the IUPAC name of [benzotriazol-1-yl(phenylsulfanyl)methyl]-trimethylsilane?
The IUPAC name of [benzotriazol-1-yl(phenylsulfanyl)methyl]-trimethylsilane (CID 4270717) is [benzotriazol-1-yl(phenylsulfanyl)methyl]-trimethylsilane.
What is the SMILES notation for [benzotriazol-1-yl(phenylsulfanyl)methyl]-trimethylsilane?
The canonical SMILES for [benzotriazol-1-yl(phenylsulfanyl)methyl]-trimethylsilane is C[Si](C)(C)C(Sc1ccccc1)n1nnc2ccccc21.
What is the InChIKey of [benzotriazol-1-yl(phenylsulfanyl)methyl]-trimethylsilane?
The InChIKey is VUHFZWPWPSHLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3SSi/c1-21(2,3)16(20-13-9-5-4-6-10-13)19-15-12-8-7-11-14(15)17-18-19/h4-12,16H,1-3H3.
What are the key properties of [benzotriazol-1-yl(phenylsulfanyl)methyl]-trimethylsilane?
[benzotriazol-1-yl(phenylsulfanyl)methyl]-trimethylsilane has a molecular weight of 313.50 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [benzotriazol-1-yl(phenylsulfanyl)methyl]-trimethylsilane is sourced from PubChem (CID 4270717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).