4-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-nitrobenzamide

C18H19N5O3S — CID 51260091

IUPAC4-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-nitrobenzamide
SMILESCSCCC(NC(=O)c1ccc(C)c([N+](=O)[O-])c1)c1nnc2ccccn12
InChIInChI=1S/C18H19N5O3S/c1-12-6-7-13(11-15(12)23(25)26)18(24)19-14(8-10-27-2)17-21-20-16-5-3-4-9-22(16)17/h3-7,9,11,14H,8,10H2,1-2H3,(H,19,24)
InChIKeyQUVPQNDIPKTTCW-UHFFFAOYSA-N
MW385.45 g/mol
LogP3.17
Rot. Bonds7

About 4-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-nitrobenzamide

4-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-nitrobenzamide (PubChem CID 51260091) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is 4-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-nitrobenzamide
PubChem CID51260091
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC Name4-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-nitrobenzamide
SMILESCSCCC(NC(=O)c1ccc(C)c([N+](=O)[O-])c1)c1nnc2ccccn12
InChIInChI=1S/C18H19N5O3S/c1-12-6-7-13(11-15(12)23(25)26)18(24)19-14(8-10-27-2)17-21-20-16-5-3-4-9-22(16)17/h3-7,9,11,14H,8,10H2,1-2H3,(H,19,24)
InChIKeyQUVPQNDIPKTTCW-UHFFFAOYSA-N
XLogP3.17
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

methyl 3-[[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]carbamoyl]-5-nitrobenzoate
CID 42921448
3,4-dimethoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 7693038
N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2H-benzotriazole-5-carboxamide
CID 23474210
3-acetamido-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 51260066
4-ethenyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 99783852
2-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-methylsulfonylbenzamide
CID 55444575
3,4-dimethyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-sulfamoylbenzamide
CID 95777034
3,4-dimethyl-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-sulfamoylbenzamide
CID 95777035
3-(dimethylsulfamoyl)-4,5-dimethyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 55444824
N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(tetrazol-1-yl)benzamide
CID 124541843
1-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-(3-nitrophenyl)urea
CID 40898654
N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(4-nitroindol-1-yl)acetamide
CID 71827896

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-nitrobenzamide?
The IUPAC name of 4-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-nitrobenzamide (CID 51260091) is 4-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-nitrobenzamide.
What is the SMILES notation for 4-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-nitrobenzamide?
The canonical SMILES for 4-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-nitrobenzamide is CSCCC(NC(=O)c1ccc(C)c([N+](=O)[O-])c1)c1nnc2ccccn12.
What is the InChIKey of 4-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-nitrobenzamide?
The InChIKey is QUVPQNDIPKTTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-12-6-7-13(11-15(12)23(25)26)18(24)19-14(8-10-27-2)17-21-20-16-5-3-4-9-22(16)17/h3-7,9,11,14H,8,10H2,1-2H3,(H,19,24).
What are the key properties of 4-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-nitrobenzamide?
4-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-nitrobenzamide has a molecular weight of 385.45 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-nitrobenzamide is sourced from PubChem (CID 51260091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).