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

C15H22N4O2S2 — CID 17449434

IUPAC2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
SMILESCC(C)CN(Cn1nc2ccccn2c1=S)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H22N4O2S2/c1-12(2)9-17(13-6-8-23(20,21)10-13)11-19-15(22)18-7-4-3-5-14(18)16-19/h3-5,7,12-13H,6,8-11H2,1-2H3
InChIKeySTVPQGKIOFAHJI-UHFFFAOYSA-N
MW354.50 g/mol
LogP1.97
Rot. Bonds5

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

2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione (PubChem CID 17449434) has the molecular formula C15H22N4O2S2 and a molecular weight of 354.50 g/mol. Its IUPAC name is 2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione.

Molecular Properties

Compound Name2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
PubChem CID17449434
Molecular FormulaC15H22N4O2S2
Molecular Weight354.50 g/mol
Exact Mass354.12
IUPAC Name2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
SMILESCC(C)CN(Cn1nc2ccccn2c1=S)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H22N4O2S2/c1-12(2)9-17(13-6-8-23(20,21)10-13)11-19-15(22)18-7-4-3-5-14(18)16-19/h3-5,7,12-13H,6,8-11H2,1-2H3
InChIKeySTVPQGKIOFAHJI-UHFFFAOYSA-N
XLogP1.97
TPSA59.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 51.97
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)-(2-methylpropyl)amino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
The IUPAC name of 2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione (CID 17449434) is 2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione.
What is the SMILES notation for 2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
The canonical SMILES for 2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione is CC(C)CN(Cn1nc2ccccn2c1=S)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
The InChIKey is STVPQGKIOFAHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2S2/c1-12(2)9-17(13-6-8-23(20,21)10-13)11-19-15(22)18-7-4-3-5-14(18)16-19/h3-5,7,12-13H,6,8-11H2,1-2H3.
What are the key properties of 2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione has a molecular weight of 354.50 g/mol, XLogP of 1.97, 5 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)-(2-methylpropyl)amino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione is sourced from PubChem (CID 17449434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).