1-(5-bromo-3-methyltriazol-4-yl)-2-(2-bromophenyl)sulfanyl-N-ethylethanamine

C13H16Br2N4S — CID 106462592

IUPAC1-(5-bromo-3-methyltriazol-4-yl)-2-(2-bromophenyl)sulfanyl-N-ethylethanamine
SMILESCCNC(CSc1ccccc1Br)c1c(Br)nnn1C
InChIInChI=1S/C13H16Br2N4S/c1-3-16-10(12-13(15)17-18-19(12)2)8-20-11-7-5-4-6-9(11)14/h4-7,10,16H,3,8H2,1-2H3
InChIKeyMEDVNBVXCRAWLG-UHFFFAOYSA-N
MW420.17 g/mol
LogP3.78
Rot. Bonds6

About 1-(5-bromo-3-methyltriazol-4-yl)-2-(2-bromophenyl)sulfanyl-N-ethylethanamine

1-(5-bromo-3-methyltriazol-4-yl)-2-(2-bromophenyl)sulfanyl-N-ethylethanamine (PubChem CID 106462592) has the molecular formula C13H16Br2N4S and a molecular weight of 420.17 g/mol. Its IUPAC name is 1-(5-bromo-3-methyltriazol-4-yl)-2-(2-bromophenyl)sulfanyl-N-ethylethanamine.

Molecular Properties

Compound Name1-(5-bromo-3-methyltriazol-4-yl)-2-(2-bromophenyl)sulfanyl-N-ethylethanamine
PubChem CID106462592
Molecular FormulaC13H16Br2N4S
Molecular Weight420.17 g/mol
Exact Mass417.95
IUPAC Name1-(5-bromo-3-methyltriazol-4-yl)-2-(2-bromophenyl)sulfanyl-N-ethylethanamine
SMILESCCNC(CSc1ccccc1Br)c1c(Br)nnn1C
InChIInChI=1S/C13H16Br2N4S/c1-3-16-10(12-13(15)17-18-19(12)2)8-20-11-7-5-4-6-9(11)14/h4-7,10,16H,3,8H2,1-2H3
InChIKeyMEDVNBVXCRAWLG-UHFFFAOYSA-N
XLogP3.78
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.17
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-bromo-3-methyltriazol-4-yl)-N-ethylpropan-1-amine
CID 106462146
N-[(5-bromo-3-methyltriazol-4-yl)-phenylmethyl]ethanamine
CID 106462129
2-(2-bromophenyl)sulfanyl-1-(3,4-dichlorophenyl)-N-ethylethanamine
CID 66143696
1-(5-bromo-3-methyltriazol-4-yl)-N-ethyl-3,3-dimethylbutan-1-amine
CID 106462385
N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(4-fluorophenyl)sulfanylethyl]propan-1-amine
CID 106462568
2-(2-bromophenyl)sulfanyl-1-(4-bromothiophen-3-yl)-N-ethylethanamine
CID 79601725
1-(5-bromo-3-methyltriazol-4-yl)-N-ethyl-2-phenylbutan-1-amine
CID 106464980
1-(5-bromo-3-methyltriazol-4-yl)-N-ethylbut-3-en-1-amine
CID 106462953
N-[(3-bromo-2-methylphenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine
CID 106465338
1-(5-bromo-3-methyltriazol-4-yl)-N-ethyl-2-propan-2-yloxyethanamine
CID 106465026
2-(2-bromophenyl)sulfanyl-1-(3,4-difluorophenyl)-N-ethylethanamine
CID 66144476
N-[(2-bromo-6-fluorophenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine
CID 106463074

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-2-(2-bromophenyl)sulfanyl-N-ethylethanamine?
The IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-2-(2-bromophenyl)sulfanyl-N-ethylethanamine (CID 106462592) is 1-(5-bromo-3-methyltriazol-4-yl)-2-(2-bromophenyl)sulfanyl-N-ethylethanamine.
What is the SMILES notation for 1-(5-bromo-3-methyltriazol-4-yl)-2-(2-bromophenyl)sulfanyl-N-ethylethanamine?
The canonical SMILES for 1-(5-bromo-3-methyltriazol-4-yl)-2-(2-bromophenyl)sulfanyl-N-ethylethanamine is CCNC(CSc1ccccc1Br)c1c(Br)nnn1C.
What is the InChIKey of 1-(5-bromo-3-methyltriazol-4-yl)-2-(2-bromophenyl)sulfanyl-N-ethylethanamine?
The InChIKey is MEDVNBVXCRAWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2N4S/c1-3-16-10(12-13(15)17-18-19(12)2)8-20-11-7-5-4-6-9(11)14/h4-7,10,16H,3,8H2,1-2H3.
What are the key properties of 1-(5-bromo-3-methyltriazol-4-yl)-2-(2-bromophenyl)sulfanyl-N-ethylethanamine?
1-(5-bromo-3-methyltriazol-4-yl)-2-(2-bromophenyl)sulfanyl-N-ethylethanamine has a molecular weight of 420.17 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-methyltriazol-4-yl)-2-(2-bromophenyl)sulfanyl-N-ethylethanamine is sourced from PubChem (CID 106462592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).