2-[2-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]ethyldisulfanyl]-N,N-dimethylethanamine

C16H24N4OS2 — CID 142460472

IUPAC2-[2-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]ethyldisulfanyl]-N,N-dimethylethanamine
SMILESCOc1ccc(-c2cn(CCSSCCN(C)C)nn2)c(C)c1
InChIInChI=1S/C16H24N4OS2/c1-13-11-14(21-4)5-6-15(13)16-12-20(18-17-16)8-10-23-22-9-7-19(2)3/h5-6,11-12H,7-10H2,1-4H3
InChIKeyOBZINZCKOZDBQC-UHFFFAOYSA-N
MW352.53 g/mol
LogP3.21
Rot. Bonds9

About 2-[2-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]ethyldisulfanyl]-N,N-dimethylethanamine

2-[2-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]ethyldisulfanyl]-N,N-dimethylethanamine (PubChem CID 142460472) has the molecular formula C16H24N4OS2 and a molecular weight of 352.53 g/mol. Its IUPAC name is 2-[2-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]ethyldisulfanyl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[2-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]ethyldisulfanyl]-N,N-dimethylethanamine
PubChem CID142460472
Molecular FormulaC16H24N4OS2
Molecular Weight352.53 g/mol
Exact Mass352.14
IUPAC Name2-[2-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]ethyldisulfanyl]-N,N-dimethylethanamine
SMILESCOc1ccc(-c2cn(CCSSCCN(C)C)nn2)c(C)c1
InChIInChI=1S/C16H24N4OS2/c1-13-11-14(21-4)5-6-15(13)16-12-20(18-17-16)8-10-23-22-9-7-19(2)3/h5-6,11-12H,7-10H2,1-4H3
InChIKeyOBZINZCKOZDBQC-UHFFFAOYSA-N
XLogP3.21
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.53
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]ethyldisulfanyl]-N,N-dimethylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]ethyldisulfanyl]-N,N-dimethylethanamine?
The IUPAC name of 2-[2-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]ethyldisulfanyl]-N,N-dimethylethanamine (CID 142460472) is 2-[2-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]ethyldisulfanyl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[2-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]ethyldisulfanyl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[2-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]ethyldisulfanyl]-N,N-dimethylethanamine is COc1ccc(-c2cn(CCSSCCN(C)C)nn2)c(C)c1.
What is the InChIKey of 2-[2-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]ethyldisulfanyl]-N,N-dimethylethanamine?
The InChIKey is OBZINZCKOZDBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4OS2/c1-13-11-14(21-4)5-6-15(13)16-12-20(18-17-16)8-10-23-22-9-7-19(2)3/h5-6,11-12H,7-10H2,1-4H3.
What are the key properties of 2-[2-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]ethyldisulfanyl]-N,N-dimethylethanamine?
2-[2-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]ethyldisulfanyl]-N,N-dimethylethanamine has a molecular weight of 352.53 g/mol, XLogP of 3.21, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]ethyldisulfanyl]-N,N-dimethylethanamine is sourced from PubChem (CID 142460472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).