methyl 5-methyl-4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate

C11H11F3N4O3S — CID 146083789

IUPACmethyl 5-methyl-4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1cc(CSc2nnnn2CC(F)(F)F)c(C)o1
InChIInChI=1S/C11H11F3N4O3S/c1-6-7(3-8(21-6)9(19)20-2)4-22-10-15-16-17-18(10)5-11(12,13)14/h3H,4-5H2,1-2H3
InChIKeyUPYNBLWSAUMRLA-UHFFFAOYSA-N
MW336.30 g/mol
LogP2.22
Rot. Bonds5

About methyl 5-methyl-4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate

methyl 5-methyl-4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate (PubChem CID 146083789) has the molecular formula C11H11F3N4O3S and a molecular weight of 336.30 g/mol. Its IUPAC name is methyl 5-methyl-4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate
PubChem CID146083789
Molecular FormulaC11H11F3N4O3S
Molecular Weight336.30 g/mol
Exact Mass336.05
IUPAC Namemethyl 5-methyl-4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1cc(CSc2nnnn2CC(F)(F)F)c(C)o1
InChIInChI=1S/C11H11F3N4O3S/c1-6-7(3-8(21-6)9(19)20-2)4-22-10-15-16-17-18(10)5-11(12,13)14/h3H,4-5H2,1-2H3
InChIKeyUPYNBLWSAUMRLA-UHFFFAOYSA-N
XLogP2.22
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-methyl-4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate (CID 146083789) is methyl 5-methyl-4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-methyl-4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-methyl-4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate is COC(=O)c1cc(CSc2nnnn2CC(F)(F)F)c(C)o1.
What is the InChIKey of methyl 5-methyl-4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate?
The InChIKey is UPYNBLWSAUMRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4O3S/c1-6-7(3-8(21-6)9(19)20-2)4-22-10-15-16-17-18(10)5-11(12,13)14/h3H,4-5H2,1-2H3.
What are the key properties of methyl 5-methyl-4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate?
methyl 5-methyl-4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate has a molecular weight of 336.30 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 146083789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).