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

C19H15N7O3S2 — CID 17334330

IUPACN-[[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-nitrobenzamide
SMILESCCc1nnc2sc(-c3cccc(NC(=S)NC(=O)c4ccccc4[N+](=O)[O-])c3)nn12
InChIInChI=1S/C19H15N7O3S2/c1-2-15-22-23-19-25(15)24-17(31-19)11-6-5-7-12(10-11)20-18(30)21-16(27)13-8-3-4-9-14(13)26(28)29/h3-10H,2H2,1H3,(H2,20,21,27,30)
InChIKeyUAWISVXLWBPONJ-UHFFFAOYSA-N
MW453.51 g/mol
LogP3.45
Rot. Bonds5

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

N-[[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-nitrobenzamide (PubChem CID 17334330) has the molecular formula C19H15N7O3S2 and a molecular weight of 453.51 g/mol. Its IUPAC name is N-[[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-nitrobenzamide
PubChem CID17334330
Molecular FormulaC19H15N7O3S2
Molecular Weight453.51 g/mol
Exact Mass453.07
IUPAC NameN-[[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-nitrobenzamide
SMILESCCc1nnc2sc(-c3cccc(NC(=S)NC(=O)c4ccccc4[N+](=O)[O-])c3)nn12
InChIInChI=1S/C19H15N7O3S2/c1-2-15-22-23-19-25(15)24-17(31-19)11-6-5-7-12(10-11)20-18(30)21-16(27)13-8-3-4-9-14(13)26(28)29/h3-10H,2H2,1H3,(H2,20,21,27,30)
InChIKeyUAWISVXLWBPONJ-UHFFFAOYSA-N
XLogP3.45
TPSA127.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 53.45
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-methylbenzamide
CID 17335099
N-[[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-3,4-dimethylbenzamide
CID 17334183
N-[[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 17334307
3,5-dichloro-N-[[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 17334559
N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-nitrobenzamide
CID 17109869
(E)-N-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 17335165
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
N-[3-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 17219502
N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 3942625
N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-nitrobenzamide
CID 3307007
3-bromo-N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 3285351
5-bromo-2-chloro-N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 3932323

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-nitrobenzamide?
The IUPAC name of N-[[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-nitrobenzamide (CID 17334330) is N-[[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-nitrobenzamide.
What is the SMILES notation for N-[[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-nitrobenzamide?
The canonical SMILES for N-[[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-nitrobenzamide is CCc1nnc2sc(-c3cccc(NC(=S)NC(=O)c4ccccc4[N+](=O)[O-])c3)nn12.
What is the InChIKey of N-[[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-nitrobenzamide?
The InChIKey is UAWISVXLWBPONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N7O3S2/c1-2-15-22-23-19-25(15)24-17(31-19)11-6-5-7-12(10-11)20-18(30)21-16(27)13-8-3-4-9-14(13)26(28)29/h3-10H,2H2,1H3,(H2,20,21,27,30).
What are the key properties of N-[[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-nitrobenzamide?
N-[[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-nitrobenzamide has a molecular weight of 453.51 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-nitrobenzamide is sourced from PubChem (CID 17334330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).