4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-morpholin-4-ylpropyl)-3-nitrobenzamide

C17H22N6O4S — CID 55614103

IUPAC4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-morpholin-4-ylpropyl)-3-nitrobenzamide
SMILESCC(CNC(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1)N1CCOCC1
InChIInChI=1S/C17H22N6O4S/c1-12(22-5-7-27-8-6-22)10-18-16(24)13-3-4-15(14(9-13)23(25)26)28-17-20-19-11-21(17)2/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,18,24)
InChIKeyUCHNRNWKQJPNNK-UHFFFAOYSA-N
MW406.47 g/mol
LogP1.33
Rot. Bonds7

About 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-morpholin-4-ylpropyl)-3-nitrobenzamide

4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-morpholin-4-ylpropyl)-3-nitrobenzamide (PubChem CID 55614103) has the molecular formula C17H22N6O4S and a molecular weight of 406.47 g/mol. Its IUPAC name is 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-morpholin-4-ylpropyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-morpholin-4-ylpropyl)-3-nitrobenzamide
PubChem CID55614103
Molecular FormulaC17H22N6O4S
Molecular Weight406.47 g/mol
Exact Mass406.14
IUPAC Name4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-morpholin-4-ylpropyl)-3-nitrobenzamide
SMILESCC(CNC(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1)N1CCOCC1
InChIInChI=1S/C17H22N6O4S/c1-12(22-5-7-27-8-6-22)10-18-16(24)13-3-4-15(14(9-13)23(25)26)28-17-20-19-11-21(17)2/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,18,24)
InChIKeyUCHNRNWKQJPNNK-UHFFFAOYSA-N
XLogP1.33
TPSA115.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 51.33
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'}

Analyze 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-morpholin-4-ylpropyl)-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-methylpropyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 51159118
N-(2-aminoethyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 119382432
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-(2-piperazin-1-ylethyl)benzamide
CID 119445361
N-(2-methylbutan-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 2451656
N-[(3-bromophenyl)methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 55596708
N-(4-ethylphenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 2531923
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide
CID 55697860
azocan-1-yl-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
CID 51145615
N-[3-(aminomethyl)pentan-3-yl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide;hydrochloride
CID 119569070
N-(2,2-dimethyl-1-phenylpropyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 42958645
N-(1,1-diphenylpropan-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 55588139
N-(3-methyl-1-phenylbutyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 24684025

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-morpholin-4-ylpropyl)-3-nitrobenzamide?
The IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-morpholin-4-ylpropyl)-3-nitrobenzamide (CID 55614103) is 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-morpholin-4-ylpropyl)-3-nitrobenzamide.
What is the SMILES notation for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-morpholin-4-ylpropyl)-3-nitrobenzamide?
The canonical SMILES for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-morpholin-4-ylpropyl)-3-nitrobenzamide is CC(CNC(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1)N1CCOCC1.
What is the InChIKey of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-morpholin-4-ylpropyl)-3-nitrobenzamide?
The InChIKey is UCHNRNWKQJPNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O4S/c1-12(22-5-7-27-8-6-22)10-18-16(24)13-3-4-15(14(9-13)23(25)26)28-17-20-19-11-21(17)2/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,18,24).
What are the key properties of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-morpholin-4-ylpropyl)-3-nitrobenzamide?
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-morpholin-4-ylpropyl)-3-nitrobenzamide has a molecular weight of 406.47 g/mol, XLogP of 1.33, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-morpholin-4-ylpropyl)-3-nitrobenzamide is sourced from PubChem (CID 55614103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).