2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione

C13H13ClN4S2 — CID 9171772

IUPAC2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
SMILESCN(Cc1ccc(Cl)s1)Cn1nc2ccccn2c1=S
InChIInChI=1S/C13H13ClN4S2/c1-16(8-10-5-6-11(14)20-10)9-18-13(19)17-7-3-2-4-12(17)15-18/h2-7H,8-9H2,1H3
InChIKeyOMTYENULNTVRDD-UHFFFAOYSA-N
MW324.86 g/mol
LogP3.67
Rot. Bonds4

About 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione

2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione (PubChem CID 9171772) has the molecular formula C13H13ClN4S2 and a molecular weight of 324.86 g/mol. Its IUPAC name is 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione.

Molecular Properties

Compound Name2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
PubChem CID9171772
Molecular FormulaC13H13ClN4S2
Molecular Weight324.86 g/mol
Exact Mass324.03
IUPAC Name2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
SMILESCN(Cc1ccc(Cl)s1)Cn1nc2ccccn2c1=S
InChIInChI=1S/C13H13ClN4S2/c1-16(8-10-5-6-11(14)20-10)9-18-13(19)17-7-3-2-4-12(17)15-18/h2-7H,8-9H2,1H3
InChIKeyOMTYENULNTVRDD-UHFFFAOYSA-N
XLogP3.67
TPSA25.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.86
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
The IUPAC name of 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione (CID 9171772) is 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione.
What is the SMILES notation for 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
The canonical SMILES for 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione is CN(Cc1ccc(Cl)s1)Cn1nc2ccccn2c1=S.
What is the InChIKey of 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
The InChIKey is OMTYENULNTVRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4S2/c1-16(8-10-5-6-11(14)20-10)9-18-13(19)17-7-3-2-4-12(17)15-18/h2-7H,8-9H2,1H3.
What are the key properties of 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione has a molecular weight of 324.86 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione is sourced from PubChem (CID 9171772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).