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

C16H20Cl2N4S — CID 27080637

IUPAC2-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
SMILESCN(Cc1cccc(Cl)c1Cl)Cn1nc2n(c1=S)CCCCC2
InChIInChI=1S/C16H20Cl2N4S/c1-20(10-12-6-5-7-13(17)15(12)18)11-22-16(23)21-9-4-2-3-8-14(21)19-22/h5-7H,2-4,8-11H2,1H3
InChIKeyIESLQKZQAOCJGX-UHFFFAOYSA-N
MW371.34 g/mol
LogP4.54
Rot. Bonds4

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

2-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione (PubChem CID 27080637) has the molecular formula C16H20Cl2N4S and a molecular weight of 371.34 g/mol. Its IUPAC name is 2-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione.

Molecular Properties

Compound Name2-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
PubChem CID27080637
Molecular FormulaC16H20Cl2N4S
Molecular Weight371.34 g/mol
Exact Mass370.08
IUPAC Name2-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
SMILESCN(Cc1cccc(Cl)c1Cl)Cn1nc2n(c1=S)CCCCC2
InChIInChI=1S/C16H20Cl2N4S/c1-20(10-12-6-5-7-13(17)15(12)18)11-22-16(23)21-9-4-2-3-8-14(21)19-22/h5-7H,2-4,8-11H2,1H3
InChIKeyIESLQKZQAOCJGX-UHFFFAOYSA-N
XLogP4.54
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione with MolForge

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Related Compounds

N-methyl-4-[[methyl-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]amino]methyl]benzamide
CID 9323180
2-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
CID 17466442
2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
CID 17459153
2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
CID 31009491
2-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-4-phenylphthalazin-1-one
CID 36698847
(5-chlorothiophen-2-yl)methyl-methyl-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]azanium
CID 9171782
2-[(4-phenylpiperazin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
CID 31581228
2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
CID 9321146
N-[(2,3-dichlorophenyl)methyl]-N-methyl-1-piperidin-3-ylmethanamine
CID 103815611
2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-methyl-1,2,4-triazole-3-thione
CID 9243957
cyclopropyl-[(4-methoxyphenyl)methyl]-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]azanium
CID 9281574
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine
CID 111294711

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione?
The IUPAC name of 2-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione (CID 27080637) is 2-[[(2,3-dichlorophenyl)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-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione?
The canonical SMILES for 2-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione is CN(Cc1cccc(Cl)c1Cl)Cn1nc2n(c1=S)CCCCC2.
What is the InChIKey of 2-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione?
The InChIKey is IESLQKZQAOCJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N4S/c1-20(10-12-6-5-7-13(17)15(12)18)11-22-16(23)21-9-4-2-3-8-14(21)19-22/h5-7H,2-4,8-11H2,1H3.
What are the key properties of 2-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione?
2-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione has a molecular weight of 371.34 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione is sourced from PubChem (CID 27080637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).