4-(4-tributylstannyltriazol-1-yl)benzonitrile

C21H32N4Sn — CID 141194610

IUPAC4-(4-tributylstannyltriazol-1-yl)benzonitrile
SMILESCCCC[Sn](CCCC)(CCCC)c1cn(-c2ccc(C#N)cc2)nn1
InChIInChI=1S/C9H5N4.3C4H9.Sn/c10-7-8-1-3-9(4-2-8)13-6-5-11-12-13;3*1-3-4-2;/h1-4,6H;3*1,3-4H2,2H3;
InChIKeyYOUCVSXBUBEEGH-UHFFFAOYSA-N
MW459.23 g/mol
LogP5.20
Rot. Bonds11

About 4-(4-tributylstannyltriazol-1-yl)benzonitrile

4-(4-tributylstannyltriazol-1-yl)benzonitrile (PubChem CID 141194610) has the molecular formula C21H32N4Sn and a molecular weight of 459.23 g/mol. Its IUPAC name is 4-(4-tributylstannyltriazol-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(4-tributylstannyltriazol-1-yl)benzonitrile
PubChem CID141194610
Molecular FormulaC21H32N4Sn
Molecular Weight459.23 g/mol
Exact Mass460.16
IUPAC Name4-(4-tributylstannyltriazol-1-yl)benzonitrile
SMILESCCCC[Sn](CCCC)(CCCC)c1cn(-c2ccc(C#N)cc2)nn1
InChIInChI=1S/C9H5N4.3C4H9.Sn/c10-7-8-1-3-9(4-2-8)13-6-5-11-12-13;3*1-3-4-2;/h1-4,6H;3*1,3-4H2,2H3;
InChIKeyYOUCVSXBUBEEGH-UHFFFAOYSA-N
XLogP5.20
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.23
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tributylstannyltriazol-1-yl)benzonitrile?
The IUPAC name of 4-(4-tributylstannyltriazol-1-yl)benzonitrile (CID 141194610) is 4-(4-tributylstannyltriazol-1-yl)benzonitrile.
What is the SMILES notation for 4-(4-tributylstannyltriazol-1-yl)benzonitrile?
The canonical SMILES for 4-(4-tributylstannyltriazol-1-yl)benzonitrile is CCCC[Sn](CCCC)(CCCC)c1cn(-c2ccc(C#N)cc2)nn1.
What is the InChIKey of 4-(4-tributylstannyltriazol-1-yl)benzonitrile?
The InChIKey is YOUCVSXBUBEEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N4.3C4H9.Sn/c10-7-8-1-3-9(4-2-8)13-6-5-11-12-13;3*1-3-4-2;/h1-4,6H;3*1,3-4H2,2H3;.
What are the key properties of 4-(4-tributylstannyltriazol-1-yl)benzonitrile?
4-(4-tributylstannyltriazol-1-yl)benzonitrile has a molecular weight of 459.23 g/mol, XLogP of 5.20, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tributylstannyltriazol-1-yl)benzonitrile is sourced from PubChem (CID 141194610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).