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

C13H18N4O2S2 — CID 17449523

IUPAC2-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
SMILESCCN(Cn1nc2ccccn2c1=S)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H18N4O2S2/c1-2-15(11-6-8-21(18,19)9-11)10-17-13(20)16-7-4-3-5-12(16)14-17/h3-5,7,11H,2,6,8-10H2,1H3
InChIKeyNIAFFXZMJOBMQF-UHFFFAOYSA-N
MW326.45 g/mol
LogP1.33
Rot. Bonds4

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

2-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione (PubChem CID 17449523) has the molecular formula C13H18N4O2S2 and a molecular weight of 326.45 g/mol. Its IUPAC name is 2-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione.

Molecular Properties

Compound Name2-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
PubChem CID17449523
Molecular FormulaC13H18N4O2S2
Molecular Weight326.45 g/mol
Exact Mass326.09
IUPAC Name2-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
SMILESCCN(Cn1nc2ccccn2c1=S)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H18N4O2S2/c1-2-15(11-6-8-21(18,19)9-11)10-17-13(20)16-7-4-3-5-12(16)14-17/h3-5,7,11H,2,6,8-10H2,1H3
InChIKeyNIAFFXZMJOBMQF-UHFFFAOYSA-N
XLogP1.33
TPSA59.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
The IUPAC name of 2-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione (CID 17449523) is 2-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione.
What is the SMILES notation for 2-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
The canonical SMILES for 2-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione is CCN(Cn1nc2ccccn2c1=S)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
The InChIKey is NIAFFXZMJOBMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S2/c1-2-15(11-6-8-21(18,19)9-11)10-17-13(20)16-7-4-3-5-12(16)14-17/h3-5,7,11H,2,6,8-10H2,1H3.
What are the key properties of 2-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
2-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione has a molecular weight of 326.45 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione is sourced from PubChem (CID 17449523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).