N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-methyl-4-nitrobenzamide

C19H16N6O3S — CID 3942625

IUPACN-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-methyl-4-nitrobenzamide
SMILESCCc1nnc2sc(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])c(C)c4)cc3)nn12
InChIInChI=1S/C19H16N6O3S/c1-3-16-21-22-19-24(16)23-18(29-19)12-4-7-14(8-5-12)20-17(26)13-6-9-15(25(27)28)11(2)10-13/h4-10H,3H2,1-2H3,(H,20,26)
InChIKeyGPRXEYORJRNFIE-UHFFFAOYSA-N
MW408.44 g/mol
LogP3.88
Rot. Bonds5

About N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-methyl-4-nitrobenzamide

N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-methyl-4-nitrobenzamide (PubChem CID 3942625) has the molecular formula C19H16N6O3S and a molecular weight of 408.44 g/mol. Its IUPAC name is N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-methyl-4-nitrobenzamide
PubChem CID3942625
Molecular FormulaC19H16N6O3S
Molecular Weight408.44 g/mol
Exact Mass408.10
IUPAC NameN-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-methyl-4-nitrobenzamide
SMILESCCc1nnc2sc(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])c(C)c4)cc3)nn12
InChIInChI=1S/C19H16N6O3S/c1-3-16-21-22-19-24(16)23-18(29-19)12-4-7-14(8-5-12)20-17(26)13-6-9-15(25(27)28)11(2)10-13/h4-10H,3H2,1-2H3,(H,20,26)
InChIKeyGPRXEYORJRNFIE-UHFFFAOYSA-N
XLogP3.88
TPSA115.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methoxyphenyl]-4-methyl-3-nitrobenzamide
CID 17176883
N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-3,4-dimethylbenzamide
CID 3812987
N-(4-ethylphenyl)-3-methyl-4-nitrobenzamide
CID 4065155
3-chloro-4-methyl-N-[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 17219607
N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]-3,4-dimethylbenzamide
CID 17176814
2-chloro-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 3533997
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
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-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2,6-dimethoxybenzamide
CID 4992491
N-[4-(diethylaminomethyl)phenyl]-3-methyl-4-nitrobenzamide
CID 959332
N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]benzamide
CID 5025406
N-[[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-3,4-dimethylbenzamide
CID 17334183

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-methyl-4-nitrobenzamide (CID 3942625) is N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-methyl-4-nitrobenzamide is CCc1nnc2sc(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])c(C)c4)cc3)nn12.
What is the InChIKey of N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-methyl-4-nitrobenzamide?
The InChIKey is GPRXEYORJRNFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O3S/c1-3-16-21-22-19-24(16)23-18(29-19)12-4-7-14(8-5-12)20-17(26)13-6-9-15(25(27)28)11(2)10-13/h4-10H,3H2,1-2H3,(H,20,26).
What are the key properties of N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-methyl-4-nitrobenzamide?
N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-methyl-4-nitrobenzamide has a molecular weight of 408.44 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 3942625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).