[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyltriazol-4-yl]-tributylstannane

C24H35F6N3Sn — CID 86601250

IUPAC[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyltriazol-4-yl]-tributylstannane
SMILESCCCC[Sn](CCCC)(CCCC)c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C
InChIInChI=1S/C12H8F6N3.3C4H9.Sn/c1-7-5-19-20-21(7)6-8-2-9(11(13,14)15)4-10(3-8)12(16,17)18;3*1-3-4-2;/h2-4H,6H2,1H3;3*1,3-4H2,2H3;
InChIKeyOZKLSMPVECFXQK-UHFFFAOYSA-N
MW598.26 g/mol
LogP7.73
Rot. Bonds12

About [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyltriazol-4-yl]-tributylstannane

[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyltriazol-4-yl]-tributylstannane (PubChem CID 86601250) has the molecular formula C24H35F6N3Sn and a molecular weight of 598.26 g/mol. Its IUPAC name is [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyltriazol-4-yl]-tributylstannane.

Molecular Properties

Compound Name[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyltriazol-4-yl]-tributylstannane
PubChem CID86601250
Molecular FormulaC24H35F6N3Sn
Molecular Weight598.26 g/mol
Exact Mass599.18
IUPAC Name[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyltriazol-4-yl]-tributylstannane
SMILESCCCC[Sn](CCCC)(CCCC)c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C
InChIInChI=1S/C12H8F6N3.3C4H9.Sn/c1-7-5-19-20-21(7)6-8-2-9(11(13,14)15)4-10(3-8)12(16,17)18;3*1-3-4-2;/h2-4H,6H2,1H3;3*1,3-4H2,2H3;
InChIKeyOZKLSMPVECFXQK-UHFFFAOYSA-N
XLogP7.73
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.26
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyltriazol-4-yl]-tributylstannane?
The IUPAC name of [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyltriazol-4-yl]-tributylstannane (CID 86601250) is [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyltriazol-4-yl]-tributylstannane.
What is the SMILES notation for [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyltriazol-4-yl]-tributylstannane?
The canonical SMILES for [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyltriazol-4-yl]-tributylstannane is CCCC[Sn](CCCC)(CCCC)c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C.
What is the InChIKey of [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyltriazol-4-yl]-tributylstannane?
The InChIKey is OZKLSMPVECFXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F6N3.3C4H9.Sn/c1-7-5-19-20-21(7)6-8-2-9(11(13,14)15)4-10(3-8)12(16,17)18;3*1-3-4-2;/h2-4H,6H2,1H3;3*1,3-4H2,2H3;.
What are the key properties of [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyltriazol-4-yl]-tributylstannane?
[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyltriazol-4-yl]-tributylstannane has a molecular weight of 598.26 g/mol, XLogP of 7.73, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyltriazol-4-yl]-tributylstannane is sourced from PubChem (CID 86601250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).