tributyl-[5-methyl-1-[2-(trifluoromethyl)phenyl]triazol-4-yl]stannane

C22H34F3N3Sn — CID 58926494

IUPACtributyl-[5-methyl-1-[2-(trifluoromethyl)phenyl]triazol-4-yl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)c1nnn(-c2ccccc2C(F)(F)F)c1C
InChIInChI=1S/C10H7F3N3.3C4H9.Sn/c1-7-6-14-15-16(7)9-5-3-2-4-8(9)10(11,12)13;3*1-3-4-2;/h2-5H,1H3;3*1,3-4H2,2H3;
InChIKeyAKJWVPCMNYNDOT-UHFFFAOYSA-N
MW516.24 g/mol
LogP6.65
Rot. Bonds11

About tributyl-[5-methyl-1-[2-(trifluoromethyl)phenyl]triazol-4-yl]stannane

tributyl-[5-methyl-1-[2-(trifluoromethyl)phenyl]triazol-4-yl]stannane (PubChem CID 58926494) has the molecular formula C22H34F3N3Sn and a molecular weight of 516.24 g/mol. Its IUPAC name is tributyl-[5-methyl-1-[2-(trifluoromethyl)phenyl]triazol-4-yl]stannane.

Molecular Properties

Compound Nametributyl-[5-methyl-1-[2-(trifluoromethyl)phenyl]triazol-4-yl]stannane
PubChem CID58926494
Molecular FormulaC22H34F3N3Sn
Molecular Weight516.24 g/mol
Exact Mass517.17
IUPAC Nametributyl-[5-methyl-1-[2-(trifluoromethyl)phenyl]triazol-4-yl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)c1nnn(-c2ccccc2C(F)(F)F)c1C
InChIInChI=1S/C10H7F3N3.3C4H9.Sn/c1-7-6-14-15-16(7)9-5-3-2-4-8(9)10(11,12)13;3*1-3-4-2;/h2-5H,1H3;3*1,3-4H2,2H3;
InChIKeyAKJWVPCMNYNDOT-UHFFFAOYSA-N
XLogP6.65
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.24
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tributyl-[1-(2-fluoro-4-methylphenyl)-5-methyltriazol-4-yl]stannane
CID 58926480
tributyl-[1-(6-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]stannane
CID 58926474
[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyltriazol-4-yl]-tributylstannane
CID 86601250
4-(chloromethyl)-5-(4-methylphenyl)-1-[2-(trifluoromethyl)phenyl]triazole
CID 56769774
1-[5-ethyl-1-[2-(trifluoromethyl)phenyl]triazol-4-yl]propan-1-amine
CID 107431443
5-tert-butyl-1-[2-(trifluoromethyl)phenyl]triazol-4-amine
CID 79507637
2-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid
CID 82528037
[5-(3-methylphenyl)-1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanol
CID 56769478
5-butylnonan-5-yl-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]tin
CID 141123144
3-methyl-1-[2-(trifluoromethyl)phenyl]pyrazole
CID 141068365
[5-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanol
CID 56769333
5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carbohydrazide
CID 82528028

Frequently Asked Questions

What is the IUPAC name of tributyl-[5-methyl-1-[2-(trifluoromethyl)phenyl]triazol-4-yl]stannane?
The IUPAC name of tributyl-[5-methyl-1-[2-(trifluoromethyl)phenyl]triazol-4-yl]stannane (CID 58926494) is tributyl-[5-methyl-1-[2-(trifluoromethyl)phenyl]triazol-4-yl]stannane.
What is the SMILES notation for tributyl-[5-methyl-1-[2-(trifluoromethyl)phenyl]triazol-4-yl]stannane?
The canonical SMILES for tributyl-[5-methyl-1-[2-(trifluoromethyl)phenyl]triazol-4-yl]stannane is CCCC[Sn](CCCC)(CCCC)c1nnn(-c2ccccc2C(F)(F)F)c1C.
What is the InChIKey of tributyl-[5-methyl-1-[2-(trifluoromethyl)phenyl]triazol-4-yl]stannane?
The InChIKey is AKJWVPCMNYNDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N3.3C4H9.Sn/c1-7-6-14-15-16(7)9-5-3-2-4-8(9)10(11,12)13;3*1-3-4-2;/h2-5H,1H3;3*1,3-4H2,2H3;.
What are the key properties of tributyl-[5-methyl-1-[2-(trifluoromethyl)phenyl]triazol-4-yl]stannane?
tributyl-[5-methyl-1-[2-(trifluoromethyl)phenyl]triazol-4-yl]stannane has a molecular weight of 516.24 g/mol, XLogP of 6.65, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[5-methyl-1-[2-(trifluoromethyl)phenyl]triazol-4-yl]stannane is sourced from PubChem (CID 58926494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).