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

C11H11F3N4O3S — CID 60620236

IUPACmethyl 5-[1-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)Sc2nnnn2CC(F)(F)F)o1
InChIInChI=1S/C11H11F3N4O3S/c1-6(7-3-4-8(21-7)9(19)20-2)22-10-15-16-17-18(10)5-11(12,13)14/h3-4,6H,5H2,1-2H3
InChIKeyZQCGIMQQEPVFTR-UHFFFAOYSA-N
MW336.30 g/mol
LogP2.47
Rot. Bonds5

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

methyl 5-[1-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylethyl]furan-2-carboxylate (PubChem CID 60620236) has the molecular formula C11H11F3N4O3S and a molecular weight of 336.30 g/mol. Its IUPAC name is methyl 5-[1-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylethyl]furan-2-carboxylate
PubChem CID60620236
Molecular FormulaC11H11F3N4O3S
Molecular Weight336.30 g/mol
Exact Mass336.05
IUPAC Namemethyl 5-[1-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)Sc2nnnn2CC(F)(F)F)o1
InChIInChI=1S/C11H11F3N4O3S/c1-6(7-3-4-8(21-7)9(19)20-2)22-10-15-16-17-18(10)5-11(12,13)14/h3-4,6H,5H2,1-2H3
InChIKeyZQCGIMQQEPVFTR-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 5-[1-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylethyl]furan-2-carboxylate with MolForge

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Related Compounds

Methyl 5-[(1-methyltetrazol-5-yl)sulfanylmethyl]furan-2-carboxylate
CID 2630224
1-(2-Furanyl)-2-[(1-methyl-5-tetrazolyl)thio]ethanone
CID 2998763
Ethyl 5-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
CID 741342
methyl 5-{[(4-amino-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}furan-2-carboxylate
CID 741347
Methyl 5-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 9273275
Methyl 5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 45793120
Methyl 3-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate
CID 53566925
Methyl 5-[1-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate
CID 60438283
Methyl 5-methyl-4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate
CID 146083789
1-Methyl-5-[3-(2-furoyl)propyl]thio-1,2,3,4-tetrazole
CID 13091644
Methyl 5-[4-(1-methyltetrazol-5-yl)sulfanylbutanoyl]furan-2-carboxylate
CID 13091651
5-[4-(1-Methyltetrazol-5-yl)sulfanylbutanoyl]furan-2-carboxylic acid
CID 13138433

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[1-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylethyl]furan-2-carboxylate (CID 60620236) is methyl 5-[1-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[1-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[1-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylethyl]furan-2-carboxylate is COC(=O)c1ccc(C(C)Sc2nnnn2CC(F)(F)F)o1.
What is the InChIKey of methyl 5-[1-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylethyl]furan-2-carboxylate?
The InChIKey is ZQCGIMQQEPVFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4O3S/c1-6(7-3-4-8(21-7)9(19)20-2)22-10-15-16-17-18(10)5-11(12,13)14/h3-4,6H,5H2,1-2H3.
What are the key properties of methyl 5-[1-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylethyl]furan-2-carboxylate?
methyl 5-[1-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylethyl]furan-2-carboxylate has a molecular weight of 336.30 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylethyl]furan-2-carboxylate is sourced from PubChem (CID 60620236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).