N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide

C21H14N6O4S — CID 2953584

IUPACN-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
SMILESCc1nnc2sc(-c3ccc(NC(=O)c4ccc(-c5ccccc5[N+](=O)[O-])o4)cc3)nn12
InChIInChI=1S/C21H14N6O4S/c1-12-23-24-21-26(12)25-20(32-21)13-6-8-14(9-7-13)22-19(28)18-11-10-17(31-18)15-4-2-3-5-16(15)27(29)30/h2-11H,1H3,(H,22,28)
InChIKeyOTPOODWHGKJKTK-UHFFFAOYSA-N
MW446.45 g/mol
LogP4.58
Rot. Bonds5

About N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide

N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide (PubChem CID 2953584) has the molecular formula C21H14N6O4S and a molecular weight of 446.45 g/mol. Its IUPAC name is N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
PubChem CID2953584
Molecular FormulaC21H14N6O4S
Molecular Weight446.45 g/mol
Exact Mass446.08
IUPAC NameN-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
SMILESCc1nnc2sc(-c3ccc(NC(=O)c4ccc(-c5ccccc5[N+](=O)[O-])o4)cc3)nn12
InChIInChI=1S/C21H14N6O4S/c1-12-23-24-21-26(12)25-20(32-21)13-6-8-14(9-7-13)22-19(28)18-11-10-17(31-18)15-4-2-3-5-16(15)27(29)30/h2-11H,1H3,(H,22,28)
InChIKeyOTPOODWHGKJKTK-UHFFFAOYSA-N
XLogP4.58
TPSA128.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetamidophenyl)-5-(2-nitrophenyl)furan-2-carboxamide
CID 17426635
N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(2-nitrophenoxy)acetamide
CID 3452050
5-(2,5-dichlorophenyl)-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide
CID 5141690
5-(2-nitrophenyl)-N-(4-propan-2-ylphenyl)furan-2-carboxamide
CID 23877668
ethyl 4-[[5-(2-nitrophenyl)furan-2-carbonyl]amino]benzoate
CID 1347194
2-chloro-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-5-nitrobenzamide
CID 3447996
N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-phenylacetamide
CID 953912
N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17111540
N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-nitrobenzamide
CID 3307007
N-[4-(1H-benzimidazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 4568237
N-(4-butan-2-ylphenyl)-5-(2-nitrophenyl)furan-2-carboxamide
CID 23880882
5-(4-bromophenyl)-N-[[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17314306

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide?
The IUPAC name of N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide (CID 2953584) is N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide is Cc1nnc2sc(-c3ccc(NC(=O)c4ccc(-c5ccccc5[N+](=O)[O-])o4)cc3)nn12.
What is the InChIKey of N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide?
The InChIKey is OTPOODWHGKJKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N6O4S/c1-12-23-24-21-26(12)25-20(32-21)13-6-8-14(9-7-13)22-19(28)18-11-10-17(31-18)15-4-2-3-5-16(15)27(29)30/h2-11H,1H3,(H,22,28).
What are the key properties of N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide?
N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide has a molecular weight of 446.45 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 2953584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).