methyl 5-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate

C15H13FN4O3S — CID 2551726

IUPACmethyl 5-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nnc(-c3ccccc3F)n2N)o1
InChIInChI=1S/C15H13FN4O3S/c1-22-14(21)12-7-6-9(23-12)8-24-15-19-18-13(20(15)17)10-4-2-3-5-11(10)16/h2-7H,8,17H2,1H3
InChIKeyANZWFLCCJFMRMZ-UHFFFAOYSA-N
MW348.36 g/mol
LogP2.47
Rot. Bonds5

About methyl 5-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate

methyl 5-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate (PubChem CID 2551726) has the molecular formula C15H13FN4O3S and a molecular weight of 348.36 g/mol. Its IUPAC name is methyl 5-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
PubChem CID2551726
Molecular FormulaC15H13FN4O3S
Molecular Weight348.36 g/mol
Exact Mass348.07
IUPAC Namemethyl 5-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nnc(-c3ccccc3F)n2N)o1
InChIInChI=1S/C15H13FN4O3S/c1-22-14(21)12-7-6-9(23-12)8-24-15-19-18-13(20(15)17)10-4-2-3-5-11(10)16/h2-7H,8,17H2,1H3
InChIKeyANZWFLCCJFMRMZ-UHFFFAOYSA-N
XLogP2.47
TPSA96.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate (CID 2551726) is methyl 5-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2nnc(-c3ccccc3F)n2N)o1.
What is the InChIKey of methyl 5-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate?
The InChIKey is ANZWFLCCJFMRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O3S/c1-22-14(21)12-7-6-9(23-12)8-24-15-19-18-13(20(15)17)10-4-2-3-5-11(10)16/h2-7H,8,17H2,1H3.
What are the key properties of methyl 5-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate?
methyl 5-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate has a molecular weight of 348.36 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 2551726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).