methyl 5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate

C15H11F3N4O4S — CID 7802136

IUPACmethyl 5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nnnn2-c2ccc(OC(F)(F)F)cc2)o1
InChIInChI=1S/C15H11F3N4O4S/c1-24-13(23)12-7-6-11(25-12)8-27-14-19-20-21-22(14)9-2-4-10(5-3-9)26-15(16,17)18/h2-7H,8H2,1H3
InChIKeyAEZRKDDFOOVVDA-UHFFFAOYSA-N
MW400.34 g/mol
LogP3.23
Rot. Bonds6

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

methyl 5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate (PubChem CID 7802136) has the molecular formula C15H11F3N4O4S and a molecular weight of 400.34 g/mol. Its IUPAC name is methyl 5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate
PubChem CID7802136
Molecular FormulaC15H11F3N4O4S
Molecular Weight400.34 g/mol
Exact Mass400.05
IUPAC Namemethyl 5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nnnn2-c2ccc(OC(F)(F)F)cc2)o1
InChIInChI=1S/C15H11F3N4O4S/c1-24-13(23)12-7-6-11(25-12)8-27-14-19-20-21-22(14)9-2-4-10(5-3-9)26-15(16,17)18/h2-7H,8H2,1H3
InChIKeyAEZRKDDFOOVVDA-UHFFFAOYSA-N
XLogP3.23
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.34
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate (CID 7802136) is methyl 5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2nnnn2-c2ccc(OC(F)(F)F)cc2)o1.
What is the InChIKey of methyl 5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate?
The InChIKey is AEZRKDDFOOVVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O4S/c1-24-13(23)12-7-6-11(25-12)8-27-14-19-20-21-22(14)9-2-4-10(5-3-9)26-15(16,17)18/h2-7H,8H2,1H3.
What are the key properties of methyl 5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate?
methyl 5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate has a molecular weight of 400.34 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 7802136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).