2-[2-(4-nitro-2-pyrrolidin-1-ylsulfonylanilino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C18H20N6O5S — CID 47069005

IUPAC2-[2-(4-nitro-2-pyrrolidin-1-ylsulfonylanilino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(CCNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)nc2ccccn12
InChIInChI=1S/C18H20N6O5S/c25-18-22-11-2-1-5-17(22)20-23(18)12-8-19-15-7-6-14(24(26)27)13-16(15)30(28,29)21-9-3-4-10-21/h1-2,5-7,11,13,19H,3-4,8-10,12H2
InChIKeyNRJYDPKGISVLPY-UHFFFAOYSA-N
MW432.46 g/mol
LogP1.30
Rot. Bonds7

About 2-[2-(4-nitro-2-pyrrolidin-1-ylsulfonylanilino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[2-(4-nitro-2-pyrrolidin-1-ylsulfonylanilino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 47069005) has the molecular formula C18H20N6O5S and a molecular weight of 432.46 g/mol. Its IUPAC name is 2-[2-(4-nitro-2-pyrrolidin-1-ylsulfonylanilino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[2-(4-nitro-2-pyrrolidin-1-ylsulfonylanilino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID47069005
Molecular FormulaC18H20N6O5S
Molecular Weight432.46 g/mol
Exact Mass432.12
IUPAC Name2-[2-(4-nitro-2-pyrrolidin-1-ylsulfonylanilino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(CCNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)nc2ccccn12
InChIInChI=1S/C18H20N6O5S/c25-18-22-11-2-1-5-17(22)20-23(18)12-8-19-15-7-6-14(24(26)27)13-16(15)30(28,29)21-9-3-4-10-21/h1-2,5-7,11,13,19H,3-4,8-10,12H2
InChIKeyNRJYDPKGISVLPY-UHFFFAOYSA-N
XLogP1.30
TPSA131.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 51.30
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'}

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Related Compounds

4-nitro-N-(2-pyrazol-1-ylethyl)-2-pyrrolidin-1-ylsulfonylaniline
CID 133270385
2-[2-(3-piperidin-1-ylsulfonylanilino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 43065467
N'-naphthalen-1-yl-N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)ethane-1,2-diamine
CID 4789527
N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18074536
N-[(2-methylphenyl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18190437
N-[2-(3-fluorophenyl)ethyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 34044359
4-nitro-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylsulfonylaniline
CID 51160226
4-chloro-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55861983
N-[3-(2-methoxyethoxy)propyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18207941
N-(4-methylphenyl)-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18095005
2-[2-(2-ethoxyanilino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 43065476
2-morpholin-4-ylsulfonyl-4-nitro-N-(3-phenylpropyl)aniline
CID 3135567

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-nitro-2-pyrrolidin-1-ylsulfonylanilino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[2-(4-nitro-2-pyrrolidin-1-ylsulfonylanilino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 47069005) is 2-[2-(4-nitro-2-pyrrolidin-1-ylsulfonylanilino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[2-(4-nitro-2-pyrrolidin-1-ylsulfonylanilino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[2-(4-nitro-2-pyrrolidin-1-ylsulfonylanilino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=c1n(CCNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)nc2ccccn12.
What is the InChIKey of 2-[2-(4-nitro-2-pyrrolidin-1-ylsulfonylanilino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is NRJYDPKGISVLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O5S/c25-18-22-11-2-1-5-17(22)20-23(18)12-8-19-15-7-6-14(24(26)27)13-16(15)30(28,29)21-9-3-4-10-21/h1-2,5-7,11,13,19H,3-4,8-10,12H2.
What are the key properties of 2-[2-(4-nitro-2-pyrrolidin-1-ylsulfonylanilino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[2-(4-nitro-2-pyrrolidin-1-ylsulfonylanilino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 432.46 g/mol, XLogP of 1.30, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-nitro-2-pyrrolidin-1-ylsulfonylanilino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 47069005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).