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

C19H15ClN6O3S — CID 3990260

IUPAC2-chloro-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-4-nitrobenzamide
SMILESCCc1nnc2sc(-c3ccc(C)c(NC(=O)c4ccc([N+](=O)[O-])cc4Cl)c3)nn12
InChIInChI=1S/C19H15ClN6O3S/c1-3-16-22-23-19-25(16)24-18(30-19)11-5-4-10(2)15(8-11)21-17(27)13-7-6-12(26(28)29)9-14(13)20/h4-9H,3H2,1-2H3,(H,21,27)
InChIKeyWTUPLVCVBGTXDV-UHFFFAOYSA-N
MW442.89 g/mol
LogP4.54
Rot. Bonds5

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

2-chloro-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-4-nitrobenzamide (PubChem CID 3990260) has the molecular formula C19H15ClN6O3S and a molecular weight of 442.89 g/mol. Its IUPAC name is 2-chloro-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-4-nitrobenzamide
PubChem CID3990260
Molecular FormulaC19H15ClN6O3S
Molecular Weight442.89 g/mol
Exact Mass442.06
IUPAC Name2-chloro-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-4-nitrobenzamide
SMILESCCc1nnc2sc(-c3ccc(C)c(NC(=O)c4ccc([N+](=O)[O-])cc4Cl)c3)nn12
InChIInChI=1S/C19H15ClN6O3S/c1-3-16-22-23-19-25(16)24-18(30-19)11-5-4-10(2)15(8-11)21-17(27)13-7-6-12(26(28)29)9-14(13)20/h4-9H,3H2,1-2H3,(H,21,27)
InChIKeyWTUPLVCVBGTXDV-UHFFFAOYSA-N
XLogP4.54
TPSA115.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.89
LogP ≤ 54.54
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-methylphenyl]-5-nitrofuran-2-carboxamide
CID 3325922
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-[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]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 2222549
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
2,4-dichloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]benzamide
CID 17112106
3,5-dibromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-2-methoxybenzamide
CID 3911827
5-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-2-methoxybenzamide
CID 3878223
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
2-chloro-N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-4-nitrobenzamide
CID 28671572
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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-4-nitrobenzamide?
The IUPAC name of 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) is 2-chloro-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-4-nitrobenzamide is CCc1nnc2sc(-c3ccc(C)c(NC(=O)c4ccc([N+](=O)[O-])cc4Cl)c3)nn12.
What is the InChIKey of 2-chloro-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-4-nitrobenzamide?
The InChIKey is WTUPLVCVBGTXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN6O3S/c1-3-16-22-23-19-25(16)24-18(30-19)11-5-4-10(2)15(8-11)21-17(27)13-7-6-12(26(28)29)9-14(13)20/h4-9H,3H2,1-2H3,(H,21,27).
What are the key properties of 2-chloro-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-4-nitrobenzamide?
2-chloro-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-4-nitrobenzamide has a molecular weight of 442.89 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-4-nitrobenzamide is sourced from PubChem (CID 3990260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).