2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide

C20H15N5O6S — CID 2941083

IUPAC2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(-c2ccco2)c(-c2ccco2)n1
InChIInChI=1S/C20H15N5O6S/c1-29-16-10-12(25(27)28)6-7-13(16)21-17(26)11-32-20-22-18(14-4-2-8-30-14)19(23-24-20)15-5-3-9-31-15/h2-10H,11H2,1H3,(H,21,26)
InChIKeyZKZUFQLXRBUEBY-UHFFFAOYSA-N
MW453.44 g/mol
LogP4.04
Rot. Bonds8

About 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide

2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide (PubChem CID 2941083) has the molecular formula C20H15N5O6S and a molecular weight of 453.44 g/mol. Its IUPAC name is 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
PubChem CID2941083
Molecular FormulaC20H15N5O6S
Molecular Weight453.44 g/mol
Exact Mass453.07
IUPAC Name2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(-c2ccco2)c(-c2ccco2)n1
InChIInChI=1S/C20H15N5O6S/c1-29-16-10-12(25(27)28)6-7-13(16)21-17(26)11-32-20-22-18(14-4-2-8-30-14)19(23-24-20)15-5-3-9-31-15/h2-10H,11H2,1H3,(H,21,26)
InChIKeyZKZUFQLXRBUEBY-UHFFFAOYSA-N
XLogP4.04
TPSA146.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-hydroxy-4-nitrophenyl)acetamide
CID 169174710
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide
CID 6403399
2-(furan-2-ylmethylsulfanyl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 112781013
N-[4-[[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]amino]-2-methylphenyl]propanamide
CID 6404311
N-(2-methoxy-4-nitrophenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3898640
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-methylacetamide
CID 6404295
2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 3894185
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 16961494
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone
CID 6404288
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 6404261
N-(2-methoxy-4-nitrophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 55737705
N-(2-methoxy-4-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3505023

Frequently Asked Questions

What is the IUPAC name of 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide?
The IUPAC name of 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide (CID 2941083) is 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide?
The canonical SMILES for 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide is COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(-c2ccco2)c(-c2ccco2)n1.
What is the InChIKey of 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide?
The InChIKey is ZKZUFQLXRBUEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O6S/c1-29-16-10-12(25(27)28)6-7-13(16)21-17(26)11-32-20-22-18(14-4-2-8-30-14)19(23-24-20)15-5-3-9-31-15/h2-10H,11H2,1H3,(H,21,26).
What are the key properties of 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide?
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide has a molecular weight of 453.44 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide is sourced from PubChem (CID 2941083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).