N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-5-nitrofuran-2-carboxamide

C17H14N6O4S — CID 3325922

IUPACN-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-5-nitrofuran-2-carboxamide
SMILESCCc1nnc2sc(-c3ccc(C)c(NC(=O)c4ccc([N+](=O)[O-])o4)c3)nn12
InChIInChI=1S/C17H14N6O4S/c1-3-13-19-20-17-22(13)21-16(28-17)10-5-4-9(2)11(8-10)18-15(24)12-6-7-14(27-12)23(25)26/h4-8H,3H2,1-2H3,(H,18,24)
InChIKeyFNPWNWZTNPTROW-UHFFFAOYSA-N
MW398.40 g/mol
LogP3.48
Rot. Bonds5

About N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-5-nitrofuran-2-carboxamide

N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-5-nitrofuran-2-carboxamide (PubChem CID 3325922) has the molecular formula C17H14N6O4S and a molecular weight of 398.40 g/mol. Its IUPAC name is N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-5-nitrofuran-2-carboxamide
PubChem CID3325922
Molecular FormulaC17H14N6O4S
Molecular Weight398.40 g/mol
Exact Mass398.08
IUPAC NameN-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-5-nitrofuran-2-carboxamide
SMILESCCc1nnc2sc(-c3ccc(C)c(NC(=O)c4ccc([N+](=O)[O-])o4)c3)nn12
InChIInChI=1S/C17H14N6O4S/c1-3-13-19-20-17-22(13)21-16(28-17)10-5-4-9(2)11(8-10)18-15(24)12-6-7-14(27-12)23(25)26/h4-8H,3H2,1-2H3,(H,18,24)
InChIKeyFNPWNWZTNPTROW-UHFFFAOYSA-N
XLogP3.48
TPSA128.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 53.48
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-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 2222549
2-chloro-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-4-nitrobenzamide
CID 3990260
N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]benzamide
CID 5025406
N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-3,4-dimethylbenzamide
CID 3812987
4-ethyl-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]benzamide
CID 3738895
5-bromo-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide
CID 1285767
N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-4-propan-2-ylbenzamide
CID 17333935
N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-3-methylbutanamide
CID 5002824
N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]-4-methyl-3-nitrobenzamide
CID 17176883
5-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]furan-2-carboxamide
CID 17176890
N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 3942625
4-bromo-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]benzamide
CID 3731495

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-5-nitrofuran-2-carboxamide (CID 3325922) is N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-5-nitrofuran-2-carboxamide is CCc1nnc2sc(-c3ccc(C)c(NC(=O)c4ccc([N+](=O)[O-])o4)c3)nn12.
What is the InChIKey of N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-5-nitrofuran-2-carboxamide?
The InChIKey is FNPWNWZTNPTROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O4S/c1-3-13-19-20-17-22(13)21-16(28-17)10-5-4-9(2)11(8-10)18-15(24)12-6-7-14(27-12)23(25)26/h4-8H,3H2,1-2H3,(H,18,24).
What are the key properties of N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-5-nitrofuran-2-carboxamide?
N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-5-nitrofuran-2-carboxamide has a molecular weight of 398.40 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 3325922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).