2-[[(1,1-dioxothiolan-3-yl)-(thiophen-2-ylmethyl)amino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione

C16H18N4O2S3 — CID 17486269

IUPAC2-[[(1,1-dioxothiolan-3-yl)-(thiophen-2-ylmethyl)amino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
SMILESO=S1(=O)CCC(N(Cc2cccs2)Cn2nc3ccccn3c2=S)C1
InChIInChI=1S/C16H18N4O2S3/c21-25(22)9-6-13(11-25)18(10-14-4-3-8-24-14)12-20-16(23)19-7-2-1-5-15(19)17-20/h1-5,7-8,13H,6,9-12H2
InChIKeyQYUSMFCUSGIPFZ-UHFFFAOYSA-N
MW394.55 g/mol
LogP2.57
Rot. Bonds5

About 2-[[(1,1-dioxothiolan-3-yl)-(thiophen-2-ylmethyl)amino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione

2-[[(1,1-dioxothiolan-3-yl)-(thiophen-2-ylmethyl)amino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione (PubChem CID 17486269) has the molecular formula C16H18N4O2S3 and a molecular weight of 394.55 g/mol. Its IUPAC name is 2-[[(1,1-dioxothiolan-3-yl)-(thiophen-2-ylmethyl)amino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione.

Molecular Properties

Compound Name2-[[(1,1-dioxothiolan-3-yl)-(thiophen-2-ylmethyl)amino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
PubChem CID17486269
Molecular FormulaC16H18N4O2S3
Molecular Weight394.55 g/mol
Exact Mass394.06
IUPAC Name2-[[(1,1-dioxothiolan-3-yl)-(thiophen-2-ylmethyl)amino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
SMILESO=S1(=O)CCC(N(Cc2cccs2)Cn2nc3ccccn3c2=S)C1
InChIInChI=1S/C16H18N4O2S3/c21-25(22)9-6-13(11-25)18(10-14-4-3-8-24-14)12-20-16(23)19-7-2-1-5-15(19)17-20/h1-5,7-8,13H,6,9-12H2
InChIKeyQYUSMFCUSGIPFZ-UHFFFAOYSA-N
XLogP2.57
TPSA59.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.55
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[[(1,1-dioxothiolan-3-yl)-(thiophen-2-ylmethyl)amino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione 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

2-[[[(3R)-1,1-dioxothiolan-3-yl]-(thiophen-2-ylmethyl)amino]methyl]benzonitrile
CID 51981265
2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
CID 92763186
2-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
CID 43029562
2-[[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 25328725
2-[[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazole-3-thione
CID 31941989
2-[cyclopropyl(thiophen-2-ylmethyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 134001295
2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
CID 9242840
N-(1,1-dioxothiolan-3-yl)-2-methyl-N-(thiophen-2-ylmethyl)propanamide
CID 3366355
2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-5-(2-methylphenyl)-1,2,4-triazole-3-thione
CID 9243099
2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-4-ethyl-5-(3-methylphenyl)-1,2,4-triazole-3-thione
CID 78857820
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-phenylethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 9231953
(3S)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-N-(thiophen-2-ylmethyl)thiolan-3-amine
CID 51941332

Frequently Asked Questions

What is the IUPAC name of 2-[[(1,1-dioxothiolan-3-yl)-(thiophen-2-ylmethyl)amino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
The IUPAC name of 2-[[(1,1-dioxothiolan-3-yl)-(thiophen-2-ylmethyl)amino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione (CID 17486269) is 2-[[(1,1-dioxothiolan-3-yl)-(thiophen-2-ylmethyl)amino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione.
What is the SMILES notation for 2-[[(1,1-dioxothiolan-3-yl)-(thiophen-2-ylmethyl)amino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
The canonical SMILES for 2-[[(1,1-dioxothiolan-3-yl)-(thiophen-2-ylmethyl)amino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione is O=S1(=O)CCC(N(Cc2cccs2)Cn2nc3ccccn3c2=S)C1.
What is the InChIKey of 2-[[(1,1-dioxothiolan-3-yl)-(thiophen-2-ylmethyl)amino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
The InChIKey is QYUSMFCUSGIPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S3/c21-25(22)9-6-13(11-25)18(10-14-4-3-8-24-14)12-20-16(23)19-7-2-1-5-15(19)17-20/h1-5,7-8,13H,6,9-12H2.
What are the key properties of 2-[[(1,1-dioxothiolan-3-yl)-(thiophen-2-ylmethyl)amino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
2-[[(1,1-dioxothiolan-3-yl)-(thiophen-2-ylmethyl)amino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione has a molecular weight of 394.55 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1,1-dioxothiolan-3-yl)-(thiophen-2-ylmethyl)amino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione is sourced from PubChem (CID 17486269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).