2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione

C14H19ClN4S2 — CID 9171783

IUPAC2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
SMILESCN(Cc1ccc(Cl)s1)Cn1nc2n(c1=S)CCCCC2
InChIInChI=1S/C14H19ClN4S2/c1-17(9-11-6-7-12(15)21-11)10-19-14(20)18-8-4-2-3-5-13(18)16-19/h6-7H,2-5,8-10H2,1H3
InChIKeyJLUPMFBUGWGLNK-UHFFFAOYSA-N
MW342.92 g/mol
LogP3.94
Rot. Bonds4

About 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione

2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione (PubChem CID 9171783) has the molecular formula C14H19ClN4S2 and a molecular weight of 342.92 g/mol. Its IUPAC name is 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione.

Molecular Properties

Compound Name2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
PubChem CID9171783
Molecular FormulaC14H19ClN4S2
Molecular Weight342.92 g/mol
Exact Mass342.07
IUPAC Name2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
SMILESCN(Cc1ccc(Cl)s1)Cn1nc2n(c1=S)CCCCC2
InChIInChI=1S/C14H19ClN4S2/c1-17(9-11-6-7-12(15)21-11)10-19-14(20)18-8-4-2-3-5-13(18)16-19/h6-7H,2-5,8-10H2,1H3
InChIKeyJLUPMFBUGWGLNK-UHFFFAOYSA-N
XLogP3.94
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.92
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-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

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione?
The IUPAC name of 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione (CID 9171783) is 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione.
What is the SMILES notation for 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione?
The canonical SMILES for 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione is CN(Cc1ccc(Cl)s1)Cn1nc2n(c1=S)CCCCC2.
What is the InChIKey of 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione?
The InChIKey is JLUPMFBUGWGLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4S2/c1-17(9-11-6-7-12(15)21-11)10-19-14(20)18-8-4-2-3-5-13(18)16-19/h6-7H,2-5,8-10H2,1H3.
What are the key properties of 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione?
2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione has a molecular weight of 342.92 g/mol, XLogP of 3.94, 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]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione is sourced from PubChem (CID 9171783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).