methyl 5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylate

C9H9N3O3S — CID 2893905

IUPACmethyl 5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2ncn[nH]2)o1
InChIInChI=1S/C9H9N3O3S/c1-14-8(13)7-3-2-6(15-7)4-16-9-10-5-11-12-9/h2-3,5H,4H2,1H3,(H,10,11,12)
InChIKeyQNSCDFJIEQFOMD-UHFFFAOYSA-N
MW239.26 g/mol
LogP1.48
Rot. Bonds4

About methyl 5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylate

methyl 5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylate (PubChem CID 2893905) has the molecular formula C9H9N3O3S and a molecular weight of 239.26 g/mol. Its IUPAC name is methyl 5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylate
PubChem CID2893905
Molecular FormulaC9H9N3O3S
Molecular Weight239.26 g/mol
Exact Mass239.04
IUPAC Namemethyl 5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2ncn[nH]2)o1
InChIInChI=1S/C9H9N3O3S/c1-14-8(13)7-3-2-6(15-7)4-16-9-10-5-11-12-9/h2-3,5H,4H2,1H3,(H,10,11,12)
InChIKeyQNSCDFJIEQFOMD-UHFFFAOYSA-N
XLogP1.48
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylate?
The IUPAC name of methyl 5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylate (CID 2893905) is methyl 5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylate.
What is the SMILES notation for methyl 5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylate?
The canonical SMILES for methyl 5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylate is COC(=O)c1ccc(CSc2ncn[nH]2)o1.
What is the InChIKey of methyl 5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylate?
The InChIKey is QNSCDFJIEQFOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3S/c1-14-8(13)7-3-2-6(15-7)4-16-9-10-5-11-12-9/h2-3,5H,4H2,1H3,(H,10,11,12).
What are the key properties of methyl 5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylate?
methyl 5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylate has a molecular weight of 239.26 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylate is sourced from PubChem (CID 2893905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).