methyl 5-[[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxymethyl]furan-2-carboxylate

C16H15N3O6S — CID 16800620

IUPACmethyl 5-[[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COc2coc(CSc3nncn3C)cc2=O)o1
InChIInChI=1S/C16H15N3O6S/c1-19-9-17-18-16(19)26-8-11-5-12(20)14(7-23-11)24-6-10-3-4-13(25-10)15(21)22-2/h3-5,7,9H,6,8H2,1-2H3
InChIKeySTHHLQWUIAQVMQ-UHFFFAOYSA-N
MW377.38 g/mol
LogP2.02
Rot. Bonds7

About methyl 5-[[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxymethyl]furan-2-carboxylate

methyl 5-[[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxymethyl]furan-2-carboxylate (PubChem CID 16800620) has the molecular formula C16H15N3O6S and a molecular weight of 377.38 g/mol. Its IUPAC name is methyl 5-[[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxymethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxymethyl]furan-2-carboxylate
PubChem CID16800620
Molecular FormulaC16H15N3O6S
Molecular Weight377.38 g/mol
Exact Mass377.07
IUPAC Namemethyl 5-[[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COc2coc(CSc3nncn3C)cc2=O)o1
InChIInChI=1S/C16H15N3O6S/c1-19-9-17-18-16(19)26-8-11-5-12(20)14(7-23-11)24-6-10-3-4-13(25-10)15(21)22-2/h3-5,7,9H,6,8H2,1-2H3
InChIKeySTHHLQWUIAQVMQ-UHFFFAOYSA-N
XLogP2.02
TPSA109.59 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 5-[[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxymethyl]furan-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxymethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxymethyl]furan-2-carboxylate (CID 16800620) is methyl 5-[[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxymethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxymethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxymethyl]furan-2-carboxylate is COC(=O)c1ccc(COc2coc(CSc3nncn3C)cc2=O)o1.
What is the InChIKey of methyl 5-[[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxymethyl]furan-2-carboxylate?
The InChIKey is STHHLQWUIAQVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O6S/c1-19-9-17-18-16(19)26-8-11-5-12(20)14(7-23-11)24-6-10-3-4-13(25-10)15(21)22-2/h3-5,7,9H,6,8H2,1-2H3.
What are the key properties of methyl 5-[[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxymethyl]furan-2-carboxylate?
methyl 5-[[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxymethyl]furan-2-carboxylate has a molecular weight of 377.38 g/mol, XLogP of 2.02, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxymethyl]furan-2-carboxylate is sourced from PubChem (CID 16800620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).