2-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazole-3-thione

C17H22Cl2N4O2S2 — CID 55430122

IUPAC2-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazole-3-thione
SMILESCN(Cc1cccc(Cl)c1Cl)Cn1nc(CC2CCS(=O)(=O)C2)n(C)c1=S
InChIInChI=1S/C17H22Cl2N4O2S2/c1-21(9-13-4-3-5-14(18)16(13)19)11-23-17(26)22(2)15(20-23)8-12-6-7-27(24,25)10-12/h3-5,12H,6-11H2,1-2H3
InChIKeyOPIWOTSKOYPSBJ-UHFFFAOYSA-N
MW449.43 g/mol
LogP3.32
Rot. Bonds6

About 2-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazole-3-thione

2-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazole-3-thione (PubChem CID 55430122) has the molecular formula C17H22Cl2N4O2S2 and a molecular weight of 449.43 g/mol. Its IUPAC name is 2-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazole-3-thione
PubChem CID55430122
Molecular FormulaC17H22Cl2N4O2S2
Molecular Weight449.43 g/mol
Exact Mass448.06
IUPAC Name2-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazole-3-thione
SMILESCN(Cc1cccc(Cl)c1Cl)Cn1nc(CC2CCS(=O)(=O)C2)n(C)c1=S
InChIInChI=1S/C17H22Cl2N4O2S2/c1-21(9-13-4-3-5-14(18)16(13)19)11-23-17(26)22(2)15(20-23)8-12-6-7-27(24,25)10-12/h3-5,12H,6-11H2,1-2H3
InChIKeyOPIWOTSKOYPSBJ-UHFFFAOYSA-N
XLogP3.32
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 53.32
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-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazole-3-thione (CID 55430122) is 2-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazole-3-thione is CN(Cc1cccc(Cl)c1Cl)Cn1nc(CC2CCS(=O)(=O)C2)n(C)c1=S.
What is the InChIKey of 2-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazole-3-thione?
The InChIKey is OPIWOTSKOYPSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N4O2S2/c1-21(9-13-4-3-5-14(18)16(13)19)11-23-17(26)22(2)15(20-23)8-12-6-7-27(24,25)10-12/h3-5,12H,6-11H2,1-2H3.
What are the key properties of 2-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazole-3-thione?
2-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazole-3-thione has a molecular weight of 449.43 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 55430122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).