methyl 5-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate

C14H11FN4O3S — CID 7562950

IUPACmethyl 5-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nnnn2-c2cccc(F)c2)o1
InChIInChI=1S/C14H11FN4O3S/c1-21-13(20)12-6-5-11(22-12)8-23-14-16-17-18-19(14)10-4-2-3-9(15)7-10/h2-7H,8H2,1H3
InChIKeyCYMRHCUUOTUBJS-UHFFFAOYSA-N
MW334.33 g/mol
LogP2.47
Rot. Bonds5

About methyl 5-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate

methyl 5-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate (PubChem CID 7562950) has the molecular formula C14H11FN4O3S and a molecular weight of 334.33 g/mol. Its IUPAC name is methyl 5-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate
PubChem CID7562950
Molecular FormulaC14H11FN4O3S
Molecular Weight334.33 g/mol
Exact Mass334.05
IUPAC Namemethyl 5-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nnnn2-c2cccc(F)c2)o1
InChIInChI=1S/C14H11FN4O3S/c1-21-13(20)12-6-5-11(22-12)8-23-14-16-17-18-19(14)10-4-2-3-9(15)7-10/h2-7H,8H2,1H3
InChIKeyCYMRHCUUOTUBJS-UHFFFAOYSA-N
XLogP2.47
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate (CID 7562950) is methyl 5-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2nnnn2-c2cccc(F)c2)o1.
What is the InChIKey of methyl 5-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate?
The InChIKey is CYMRHCUUOTUBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN4O3S/c1-21-13(20)12-6-5-11(22-12)8-23-14-16-17-18-19(14)10-4-2-3-9(15)7-10/h2-7H,8H2,1H3.
What are the key properties of methyl 5-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate?
methyl 5-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate has a molecular weight of 334.33 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-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 7562950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).