2-[[4-[(E)-benzylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylethanamine

C13H17N5S — CID 12864842

IUPAC2-[[4-[(E)-benzylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylethanamine
SMILESCN(C)CCSc1nncn1/N=C/c1ccccc1
InChIInChI=1S/C13H17N5S/c1-17(2)8-9-19-13-16-14-11-18(13)15-10-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3/b15-10+
InChIKeyMHJDDTHATSOJLS-XNTDXEJSSA-N
MW275.38 g/mol
LogP1.81
Rot. Bonds6

About 2-[[4-[(E)-benzylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylethanamine

2-[[4-[(E)-benzylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylethanamine (PubChem CID 12864842) has the molecular formula C13H17N5S and a molecular weight of 275.38 g/mol. Its IUPAC name is 2-[[4-[(E)-benzylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[[4-[(E)-benzylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylethanamine
PubChem CID12864842
Molecular FormulaC13H17N5S
Molecular Weight275.38 g/mol
Exact Mass275.12
IUPAC Name2-[[4-[(E)-benzylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylethanamine
SMILESCN(C)CCSc1nncn1/N=C/c1ccccc1
InChIInChI=1S/C13H17N5S/c1-17(2)8-9-19-13-16-14-11-18(13)15-10-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3/b15-10+
InChIKeyMHJDDTHATSOJLS-XNTDXEJSSA-N
XLogP1.81
TPSA46.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-benzylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylethanamine?
The IUPAC name of 2-[[4-[(E)-benzylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylethanamine (CID 12864842) is 2-[[4-[(E)-benzylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[[4-[(E)-benzylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[[4-[(E)-benzylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylethanamine is CN(C)CCSc1nncn1/N=C/c1ccccc1.
What is the InChIKey of 2-[[4-[(E)-benzylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylethanamine?
The InChIKey is MHJDDTHATSOJLS-XNTDXEJSSA-N. The full InChI is InChI=1S/C13H17N5S/c1-17(2)8-9-19-13-16-14-11-18(13)15-10-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3/b15-10+.
What are the key properties of 2-[[4-[(E)-benzylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylethanamine?
2-[[4-[(E)-benzylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylethanamine has a molecular weight of 275.38 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-benzylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylethanamine is sourced from PubChem (CID 12864842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).