6-[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one

C21H14N4O5S — CID 6487542

IUPAC6-[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)CSc3nnc(-c4ccco4)c(-c4ccco4)n3)cc2N1
InChIInChI=1S/C21H14N4O5S/c26-14(12-5-6-15-13(9-12)22-18(27)10-30-15)11-31-21-23-19(16-3-1-7-28-16)20(24-25-21)17-4-2-8-29-17/h1-9H,10-11H2,(H,22,27)
InChIKeyDBICOBIIFBKYTF-UHFFFAOYSA-N
MW434.43 g/mol
LogP3.70
Rot. Bonds6

About 6-[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one

6-[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one (PubChem CID 6487542) has the molecular formula C21H14N4O5S and a molecular weight of 434.43 g/mol. Its IUPAC name is 6-[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
PubChem CID6487542
Molecular FormulaC21H14N4O5S
Molecular Weight434.43 g/mol
Exact Mass434.07
IUPAC Name6-[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)CSc3nnc(-c4ccco4)c(-c4ccco4)n3)cc2N1
InChIInChI=1S/C21H14N4O5S/c26-14(12-5-6-15-13(9-12)22-18(27)10-30-15)11-31-21-23-19(16-3-1-7-28-16)20(24-25-21)17-4-2-8-29-17/h1-9H,10-11H2,(H,22,27)
InChIKeyDBICOBIIFBKYTF-UHFFFAOYSA-N
XLogP3.70
TPSA120.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.43
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_6_furan(4)', 'substructure': 'N/A'}

Analyze 6-[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

6-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 2338818
6-(2-quinolin-2-ylsulfanylacetyl)-4H-1,4-benzoxazin-3-one
CID 7755416
6-[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 7901557
6-[2-[[4-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 98292414
6-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 18080499
6-[2-[(1-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 9474823
6-[2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 2108759
6-(2-aminoacetyl)-4H-1,4-benzoxazin-3-one
CID 68979581
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 6404292
6-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]-4H-1,4-benzoxazin-3-one
CID 4826585
6-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one
CID 24522668
6-[2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetyl]-4H-1,4-benzoxazin-3-one
CID 2634224

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one (CID 6487542) is 6-[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(=O)CSc3nnc(-c4ccco4)c(-c4ccco4)n3)cc2N1.
What is the InChIKey of 6-[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is DBICOBIIFBKYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O5S/c26-14(12-5-6-15-13(9-12)22-18(27)10-30-15)11-31-21-23-19(16-3-1-7-28-16)20(24-25-21)17-4-2-8-29-17/h1-9H,10-11H2,(H,22,27).
What are the key properties of 6-[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one?
6-[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 434.43 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 6487542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).