5-benzyl-4-methyl-2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione

C18H22N4S2 — CID 17482258

IUPAC5-benzyl-4-methyl-2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione
SMILESCc1ccsc1CN(C)Cn1nc(Cc2ccccc2)n(C)c1=S
InChIInChI=1S/C18H22N4S2/c1-14-9-10-24-16(14)12-20(2)13-22-18(23)21(3)17(19-22)11-15-7-5-4-6-8-15/h4-10H,11-13H2,1-3H3
InChIKeyUIRUBJGUHNQJHL-UHFFFAOYSA-N
MW358.54 g/mol
LogP4.00
Rot. Bonds6

About 5-benzyl-4-methyl-2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione

5-benzyl-4-methyl-2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione (PubChem CID 17482258) has the molecular formula C18H22N4S2 and a molecular weight of 358.54 g/mol. Its IUPAC name is 5-benzyl-4-methyl-2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-benzyl-4-methyl-2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione
PubChem CID17482258
Molecular FormulaC18H22N4S2
Molecular Weight358.54 g/mol
Exact Mass358.13
IUPAC Name5-benzyl-4-methyl-2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione
SMILESCc1ccsc1CN(C)Cn1nc(Cc2ccccc2)n(C)c1=S
InChIInChI=1S/C18H22N4S2/c1-14-9-10-24-16(14)12-20(2)13-22-18(23)21(3)17(19-22)11-15-7-5-4-6-8-15/h4-10H,11-13H2,1-3H3
InChIKeyUIRUBJGUHNQJHL-UHFFFAOYSA-N
XLogP4.00
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.54
LogP ≤ 54.00
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 5-benzyl-4-methyl-2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 5-benzyl-4-methyl-2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione (CID 17482258) is 5-benzyl-4-methyl-2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-benzyl-4-methyl-2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 5-benzyl-4-methyl-2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione is Cc1ccsc1CN(C)Cn1nc(Cc2ccccc2)n(C)c1=S.
What is the InChIKey of 5-benzyl-4-methyl-2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione?
The InChIKey is UIRUBJGUHNQJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4S2/c1-14-9-10-24-16(14)12-20(2)13-22-18(23)21(3)17(19-22)11-15-7-5-4-6-8-15/h4-10H,11-13H2,1-3H3.
What are the key properties of 5-benzyl-4-methyl-2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione?
5-benzyl-4-methyl-2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione has a molecular weight of 358.54 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-methyl-2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 17482258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).