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

C15H12FN3O3S — CID 7770461

IUPACmethyl 5-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2n[nH]c(-c3ccccc3F)n2)o1
InChIInChI=1S/C15H12FN3O3S/c1-21-14(20)12-7-6-9(22-12)8-23-15-17-13(18-19-15)10-4-2-3-5-11(10)16/h2-7H,8H2,1H3,(H,17,18,19)
InChIKeyTUROCDIJOYDGOB-UHFFFAOYSA-N
MW333.34 g/mol
LogP3.28
Rot. Bonds5

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

methyl 5-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate (PubChem CID 7770461) has the molecular formula C15H12FN3O3S and a molecular weight of 333.34 g/mol. Its IUPAC name is methyl 5-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
PubChem CID7770461
Molecular FormulaC15H12FN3O3S
Molecular Weight333.34 g/mol
Exact Mass333.06
IUPAC Namemethyl 5-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2n[nH]c(-c3ccccc3F)n2)o1
InChIInChI=1S/C15H12FN3O3S/c1-21-14(20)12-7-6-9(22-12)8-23-15-17-13(18-19-15)10-4-2-3-5-11(10)16/h2-7H,8H2,1H3,(H,17,18,19)
InChIKeyTUROCDIJOYDGOB-UHFFFAOYSA-N
XLogP3.28
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate (CID 7770461) is methyl 5-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2n[nH]c(-c3ccccc3F)n2)o1.
What is the InChIKey of methyl 5-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate?
The InChIKey is TUROCDIJOYDGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O3S/c1-21-14(20)12-7-6-9(22-12)8-23-15-17-13(18-19-15)10-4-2-3-5-11(10)16/h2-7H,8H2,1H3,(H,17,18,19).
What are the key properties of methyl 5-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate?
methyl 5-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate has a molecular weight of 333.34 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 7770461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).