3-methylsulfonyl-2-nitro-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]aniline

C16H17N5O4S — CID 133393865

IUPAC3-methylsulfonyl-2-nitro-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]aniline
SMILESCS(=O)(=O)c1cccc(NCCCc2nnc3ccccn23)c1[N+](=O)[O-]
InChIInChI=1S/C16H17N5O4S/c1-26(24,25)13-7-4-6-12(16(13)21(22)23)17-10-5-9-15-19-18-14-8-2-3-11-20(14)15/h2-4,6-8,11,17H,5,9-10H2,1H3
InChIKeyMKXKHUKZZYHGMH-UHFFFAOYSA-N
MW375.41 g/mol
LogP2.09
Rot. Bonds7

About 3-methylsulfonyl-2-nitro-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]aniline

3-methylsulfonyl-2-nitro-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]aniline (PubChem CID 133393865) has the molecular formula C16H17N5O4S and a molecular weight of 375.41 g/mol. Its IUPAC name is 3-methylsulfonyl-2-nitro-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]aniline.

Molecular Properties

Compound Name3-methylsulfonyl-2-nitro-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]aniline
PubChem CID133393865
Molecular FormulaC16H17N5O4S
Molecular Weight375.41 g/mol
Exact Mass375.10
IUPAC Name3-methylsulfonyl-2-nitro-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]aniline
SMILESCS(=O)(=O)c1cccc(NCCCc2nnc3ccccn23)c1[N+](=O)[O-]
InChIInChI=1S/C16H17N5O4S/c1-26(24,25)13-7-4-6-12(16(13)21(22)23)17-10-5-9-15-19-18-14-8-2-3-11-20(14)15/h2-4,6-8,11,17H,5,9-10H2,1H3
InChIKeyMKXKHUKZZYHGMH-UHFFFAOYSA-N
XLogP2.09
TPSA119.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-methylsulfonyl-2-nitro-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]aniline 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-(2-chlorophenyl)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393771
2-(4-methylsulfonylphenyl)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 91769600
3-methylsulfonyl-2-nitro-N-(2-propan-2-yloxyethyl)aniline
CID 104577123
N-(3-cyclopentylpropyl)-3-methylsulfonyl-2-nitroaniline
CID 133393340
N-[2-(2,4-dimethylphenyl)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393743
N-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 103462398
3-methylsulfonyl-2-nitro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]aniline
CID 133432582
N'-(3-methylsulfonyl-2-nitrophenyl)-N-(4-nitrophenyl)ethane-1,2-diamine
CID 133393185
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
1-(3-methylsulfonyl-2-nitroanilino)-2-phenylpropan-2-ol
CID 133414004
N-[2-(1H-indol-3-yl)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133392995
N-[2-(2-methylprop-2-enoxy)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 115870352

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-2-nitro-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]aniline?
The IUPAC name of 3-methylsulfonyl-2-nitro-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]aniline (CID 133393865) is 3-methylsulfonyl-2-nitro-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]aniline.
What is the SMILES notation for 3-methylsulfonyl-2-nitro-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]aniline?
The canonical SMILES for 3-methylsulfonyl-2-nitro-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]aniline is CS(=O)(=O)c1cccc(NCCCc2nnc3ccccn23)c1[N+](=O)[O-].
What is the InChIKey of 3-methylsulfonyl-2-nitro-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]aniline?
The InChIKey is MKXKHUKZZYHGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O4S/c1-26(24,25)13-7-4-6-12(16(13)21(22)23)17-10-5-9-15-19-18-14-8-2-3-11-20(14)15/h2-4,6-8,11,17H,5,9-10H2,1H3.
What are the key properties of 3-methylsulfonyl-2-nitro-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]aniline?
3-methylsulfonyl-2-nitro-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]aniline has a molecular weight of 375.41 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-2-nitro-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]aniline is sourced from PubChem (CID 133393865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).