2-[2-(4-benzyltriazol-1-yl)ethyldisulfanyl]-N,N-dimethylethanamine

C15H22N4S2 — CID 142460560

IUPAC2-[2-(4-benzyltriazol-1-yl)ethyldisulfanyl]-N,N-dimethylethanamine
SMILESCN(C)CCSSCCn1cc(Cc2ccccc2)nn1
InChIInChI=1S/C15H22N4S2/c1-18(2)8-10-20-21-11-9-19-13-15(16-17-19)12-14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3
InChIKeyUEGQHKLEOGFEGX-UHFFFAOYSA-N
MW322.50 g/mol
LogP2.81
Rot. Bonds9

About 2-[2-(4-benzyltriazol-1-yl)ethyldisulfanyl]-N,N-dimethylethanamine

2-[2-(4-benzyltriazol-1-yl)ethyldisulfanyl]-N,N-dimethylethanamine (PubChem CID 142460560) has the molecular formula C15H22N4S2 and a molecular weight of 322.50 g/mol. Its IUPAC name is 2-[2-(4-benzyltriazol-1-yl)ethyldisulfanyl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[2-(4-benzyltriazol-1-yl)ethyldisulfanyl]-N,N-dimethylethanamine
PubChem CID142460560
Molecular FormulaC15H22N4S2
Molecular Weight322.50 g/mol
Exact Mass322.13
IUPAC Name2-[2-(4-benzyltriazol-1-yl)ethyldisulfanyl]-N,N-dimethylethanamine
SMILESCN(C)CCSSCCn1cc(Cc2ccccc2)nn1
InChIInChI=1S/C15H22N4S2/c1-18(2)8-10-20-21-11-9-19-13-15(16-17-19)12-14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3
InChIKeyUEGQHKLEOGFEGX-UHFFFAOYSA-N
XLogP2.81
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-1-(methylsulfanylmethyl)triazole
CID 134860411
1-(4-benzyltriazol-1-yl)-N,N-bis[(4-benzyltriazol-1-yl)methyl]methanamine
CID 102145799
1,4-dibenzyltriazole
CID 56663361
2-[2-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]ethyldisulfanyl]-N,N-dimethylethanamine
CID 142460472
[1-[2-(dimethylamino)ethyl]triazol-4-yl]methanol
CID 62399765
N-methyl-N-[2-[4-(methylaminomethyl)triazol-1-yl]ethyl]aniline
CID 55069971
N-[2-[4-(aminomethyl)triazol-1-yl]ethyl]-N-methylaniline
CID 55069972
2-[4-[(dimethylamino)methyl]triazol-1-yl]-N,N-bis[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]ethanamine
CID 139251714
4-(chloromethyl)-1-(2-phenylsulfanylethyl)triazole
CID 62400086
2-[1-[3-(dimethylamino)propyl]triazol-4-yl]acetic acid
CID 107461296
4-(2-chloroethyl)-1-(2-phenylethyl)triazole
CID 62401597
1-dodecyl-4-(2-phenylethyl)triazole
CID 56666794

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzyltriazol-1-yl)ethyldisulfanyl]-N,N-dimethylethanamine?
The IUPAC name of 2-[2-(4-benzyltriazol-1-yl)ethyldisulfanyl]-N,N-dimethylethanamine (CID 142460560) is 2-[2-(4-benzyltriazol-1-yl)ethyldisulfanyl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[2-(4-benzyltriazol-1-yl)ethyldisulfanyl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[2-(4-benzyltriazol-1-yl)ethyldisulfanyl]-N,N-dimethylethanamine is CN(C)CCSSCCn1cc(Cc2ccccc2)nn1.
What is the InChIKey of 2-[2-(4-benzyltriazol-1-yl)ethyldisulfanyl]-N,N-dimethylethanamine?
The InChIKey is UEGQHKLEOGFEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4S2/c1-18(2)8-10-20-21-11-9-19-13-15(16-17-19)12-14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3.
What are the key properties of 2-[2-(4-benzyltriazol-1-yl)ethyldisulfanyl]-N,N-dimethylethanamine?
2-[2-(4-benzyltriazol-1-yl)ethyldisulfanyl]-N,N-dimethylethanamine has a molecular weight of 322.50 g/mol, XLogP of 2.81, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzyltriazol-1-yl)ethyldisulfanyl]-N,N-dimethylethanamine is sourced from PubChem (CID 142460560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).