4-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)iminomethyl]-N,N-dimethylaniline

C19H21N5S — CID 78529981

IUPAC4-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)iminomethyl]-N,N-dimethylaniline
SMILESCc1nnc(SCc2ccccc2)n1N=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C19H21N5S/c1-15-21-22-19(25-14-17-7-5-4-6-8-17)24(15)20-13-16-9-11-18(12-10-16)23(2)3/h4-13H,14H2,1-3H3
InChIKeyRGYIJUWTPKXWFV-UHFFFAOYSA-N
MW351.48 g/mol
LogP3.83
Rot. Bonds6

About 4-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)iminomethyl]-N,N-dimethylaniline

4-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)iminomethyl]-N,N-dimethylaniline (PubChem CID 78529981) has the molecular formula C19H21N5S and a molecular weight of 351.48 g/mol. Its IUPAC name is 4-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)iminomethyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)iminomethyl]-N,N-dimethylaniline
PubChem CID78529981
Molecular FormulaC19H21N5S
Molecular Weight351.48 g/mol
Exact Mass351.15
IUPAC Name4-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)iminomethyl]-N,N-dimethylaniline
SMILESCc1nnc(SCc2ccccc2)n1N=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C19H21N5S/c1-15-21-22-19(25-14-17-7-5-4-6-8-17)24(15)20-13-16-9-11-18(12-10-16)23(2)3/h4-13H,14H2,1-3H3
InChIKeyRGYIJUWTPKXWFV-UHFFFAOYSA-N
XLogP3.83
TPSA46.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 53.83
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-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)iminomethyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)iminomethyl]-N,N-dimethylaniline (CID 78529981) is 4-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)iminomethyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)iminomethyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)iminomethyl]-N,N-dimethylaniline is Cc1nnc(SCc2ccccc2)n1N=Cc1ccc(N(C)C)cc1.
What is the InChIKey of 4-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)iminomethyl]-N,N-dimethylaniline?
The InChIKey is RGYIJUWTPKXWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5S/c1-15-21-22-19(25-14-17-7-5-4-6-8-17)24(15)20-13-16-9-11-18(12-10-16)23(2)3/h4-13H,14H2,1-3H3.
What are the key properties of 4-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)iminomethyl]-N,N-dimethylaniline?
4-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)iminomethyl]-N,N-dimethylaniline has a molecular weight of 351.48 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)iminomethyl]-N,N-dimethylaniline is sourced from PubChem (CID 78529981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).