N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(4-nitroindol-1-yl)acetamide

C20H20N6O3S — CID 71827896

IUPACN-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(4-nitroindol-1-yl)acetamide
SMILESCSCC[C@H](NC(=O)Cn1ccc2c([N+](=O)[O-])cccc21)c1nnc2ccccn12
InChIInChI=1S/C20H20N6O3S/c1-30-12-9-15(20-23-22-18-7-2-3-10-25(18)20)21-19(27)13-24-11-8-14-16(24)5-4-6-17(14)26(28)29/h2-8,10-11,15H,9,12-13H2,1H3,(H,21,27)/t15-/m0/s1
InChIKeyFHBQCDXCWJNMGI-HNNXBMFYSA-N
MW424.49 g/mol
LogP3.20
Rot. Bonds8

About N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(4-nitroindol-1-yl)acetamide

N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(4-nitroindol-1-yl)acetamide (PubChem CID 71827896) has the molecular formula C20H20N6O3S and a molecular weight of 424.49 g/mol. Its IUPAC name is N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(4-nitroindol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(4-nitroindol-1-yl)acetamide
PubChem CID71827896
Molecular FormulaC20H20N6O3S
Molecular Weight424.49 g/mol
Exact Mass424.13
IUPAC NameN-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(4-nitroindol-1-yl)acetamide
SMILESCSCC[C@H](NC(=O)Cn1ccc2c([N+](=O)[O-])cccc21)c1nnc2ccccn12
InChIInChI=1S/C20H20N6O3S/c1-30-12-9-15(20-23-22-18-7-2-3-10-25(18)20)21-19(27)13-24-11-8-14-16(24)5-4-6-17(14)26(28)29/h2-8,10-11,15H,9,12-13H2,1H3,(H,21,27)/t15-/m0/s1
InChIKeyFHBQCDXCWJNMGI-HNNXBMFYSA-N
XLogP3.20
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 53.20
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

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N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-phenylacetamide
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CID 42650767
1-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-(3-nitrophenyl)urea
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methyl 3-[[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]carbamoyl]-5-nitrobenzoate
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CID 51285932
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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(4-nitroindol-1-yl)acetamide?
The IUPAC name of N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(4-nitroindol-1-yl)acetamide (CID 71827896) is N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(4-nitroindol-1-yl)acetamide.
What is the SMILES notation for N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(4-nitroindol-1-yl)acetamide?
The canonical SMILES for N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(4-nitroindol-1-yl)acetamide is CSCC[C@H](NC(=O)Cn1ccc2c([N+](=O)[O-])cccc21)c1nnc2ccccn12.
What is the InChIKey of N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(4-nitroindol-1-yl)acetamide?
The InChIKey is FHBQCDXCWJNMGI-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20N6O3S/c1-30-12-9-15(20-23-22-18-7-2-3-10-25(18)20)21-19(27)13-24-11-8-14-16(24)5-4-6-17(14)26(28)29/h2-8,10-11,15H,9,12-13H2,1H3,(H,21,27)/t15-/m0/s1.
What are the key properties of N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(4-nitroindol-1-yl)acetamide?
N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(4-nitroindol-1-yl)acetamide has a molecular weight of 424.49 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(4-nitroindol-1-yl)acetamide is sourced from PubChem (CID 71827896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).