[1-(2-methoxy-2-oxoethyl)triazol-4-yl]methyl-[(1,2,3-trifluorocyclobut-2-en-1-yl)methyl]tin

C11H12F3N3O2Sn — CID 140635332

IUPAC[1-(2-methoxy-2-oxoethyl)triazol-4-yl]methyl-[(1,2,3-trifluorocyclobut-2-en-1-yl)methyl]tin
SMILESCOC(=O)Cn1cc(C[Sn]CC2(F)CC(F)=C2F)nn1
InChIInChI=1S/C6H8N3O2.C5H4F3.Sn/c1-5-3-9(8-7-5)4-6(10)11-2;1-5(8)2-3(6)4(5)7;/h3H,1,4H2,2H3;1-2H2;
InChIKeyISEPUPAMMCBWQS-UHFFFAOYSA-N
MW393.94 g/mol
LogP1.34
Rot. Bonds6

About [1-(2-methoxy-2-oxoethyl)triazol-4-yl]methyl-[(1,2,3-trifluorocyclobut-2-en-1-yl)methyl]tin

[1-(2-methoxy-2-oxoethyl)triazol-4-yl]methyl-[(1,2,3-trifluorocyclobut-2-en-1-yl)methyl]tin (PubChem CID 140635332) has the molecular formula C11H12F3N3O2Sn and a molecular weight of 393.94 g/mol. Its IUPAC name is [1-(2-methoxy-2-oxoethyl)triazol-4-yl]methyl-[(1,2,3-trifluorocyclobut-2-en-1-yl)methyl]tin.

Molecular Properties

Compound Name[1-(2-methoxy-2-oxoethyl)triazol-4-yl]methyl-[(1,2,3-trifluorocyclobut-2-en-1-yl)methyl]tin
PubChem CID140635332
Molecular FormulaC11H12F3N3O2Sn
Molecular Weight393.94 g/mol
Exact Mass394.99
IUPAC Name[1-(2-methoxy-2-oxoethyl)triazol-4-yl]methyl-[(1,2,3-trifluorocyclobut-2-en-1-yl)methyl]tin
SMILESCOC(=O)Cn1cc(C[Sn]CC2(F)CC(F)=C2F)nn1
InChIInChI=1S/C6H8N3O2.C5H4F3.Sn/c1-5-3-9(8-7-5)4-6(10)11-2;1-5(8)2-3(6)4(5)7;/h3H,1,4H2,2H3;1-2H2;
InChIKeyISEPUPAMMCBWQS-UHFFFAOYSA-N
XLogP1.34
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.94
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxy-2-oxoethyl)triazol-4-yl]methyl-[(1,2,3-trifluorocyclobut-2-en-1-yl)methyl]tin?
The IUPAC name of [1-(2-methoxy-2-oxoethyl)triazol-4-yl]methyl-[(1,2,3-trifluorocyclobut-2-en-1-yl)methyl]tin (CID 140635332) is [1-(2-methoxy-2-oxoethyl)triazol-4-yl]methyl-[(1,2,3-trifluorocyclobut-2-en-1-yl)methyl]tin.
What is the SMILES notation for [1-(2-methoxy-2-oxoethyl)triazol-4-yl]methyl-[(1,2,3-trifluorocyclobut-2-en-1-yl)methyl]tin?
The canonical SMILES for [1-(2-methoxy-2-oxoethyl)triazol-4-yl]methyl-[(1,2,3-trifluorocyclobut-2-en-1-yl)methyl]tin is COC(=O)Cn1cc(C[Sn]CC2(F)CC(F)=C2F)nn1.
What is the InChIKey of [1-(2-methoxy-2-oxoethyl)triazol-4-yl]methyl-[(1,2,3-trifluorocyclobut-2-en-1-yl)methyl]tin?
The InChIKey is ISEPUPAMMCBWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N3O2.C5H4F3.Sn/c1-5-3-9(8-7-5)4-6(10)11-2;1-5(8)2-3(6)4(5)7;/h3H,1,4H2,2H3;1-2H2;.
What are the key properties of [1-(2-methoxy-2-oxoethyl)triazol-4-yl]methyl-[(1,2,3-trifluorocyclobut-2-en-1-yl)methyl]tin?
[1-(2-methoxy-2-oxoethyl)triazol-4-yl]methyl-[(1,2,3-trifluorocyclobut-2-en-1-yl)methyl]tin has a molecular weight of 393.94 g/mol, XLogP of 1.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxy-2-oxoethyl)triazol-4-yl]methyl-[(1,2,3-trifluorocyclobut-2-en-1-yl)methyl]tin is sourced from PubChem (CID 140635332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).