4-[(E)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-N,N-dimethylaniline

C18H19N5S — CID 5343383

IUPAC4-[(E)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=N/n2cnnc2SCc2ccccc2)cc1
InChIInChI=1S/C18H19N5S/c1-22(2)17-10-8-15(9-11-17)12-20-23-14-19-21-18(23)24-13-16-6-4-3-5-7-16/h3-12,14H,13H2,1-2H3/b20-12+
InChIKeyACCIHRIPMVFQGT-UDWIEESQSA-N
MW337.45 g/mol
LogP3.52
Rot. Bonds6

About 4-[(E)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-N,N-dimethylaniline

4-[(E)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-N,N-dimethylaniline (PubChem CID 5343383) has the molecular formula C18H19N5S and a molecular weight of 337.45 g/mol. Its IUPAC name is 4-[(E)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-N,N-dimethylaniline
PubChem CID5343383
Molecular FormulaC18H19N5S
Molecular Weight337.45 g/mol
Exact Mass337.14
IUPAC Name4-[(E)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=N/n2cnnc2SCc2ccccc2)cc1
InChIInChI=1S/C18H19N5S/c1-22(2)17-10-8-15(9-11-17)12-20-23-14-19-21-18(23)24-13-16-6-4-3-5-7-16/h3-12,14H,13H2,1-2H3/b20-12+
InChIKeyACCIHRIPMVFQGT-UDWIEESQSA-N
XLogP3.52
TPSA46.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 53.52
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 4-[(E)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(E)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-N,N-dimethylaniline (CID 5343383) is 4-[(E)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(E)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(E)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-N,N-dimethylaniline is CN(C)c1ccc(/C=N/n2cnnc2SCc2ccccc2)cc1.
What is the InChIKey of 4-[(E)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-N,N-dimethylaniline?
The InChIKey is ACCIHRIPMVFQGT-UDWIEESQSA-N. The full InChI is InChI=1S/C18H19N5S/c1-22(2)17-10-8-15(9-11-17)12-20-23-14-19-21-18(23)24-13-16-6-4-3-5-7-16/h3-12,14H,13H2,1-2H3/b20-12+.
What are the key properties of 4-[(E)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-N,N-dimethylaniline?
4-[(E)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-N,N-dimethylaniline has a molecular weight of 337.45 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-N,N-dimethylaniline is sourced from PubChem (CID 5343383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).