2-(3-bromophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanamine

C13H17BrN4S — CID 114688248

IUPAC2-(3-bromophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanamine
SMILESCCCn1nncc1C(N)CSc1cccc(Br)c1
InChIInChI=1S/C13H17BrN4S/c1-2-6-18-13(8-16-17-18)12(15)9-19-11-5-3-4-10(14)7-11/h3-5,7-8,12H,2,6,9,15H2,1H3
InChIKeyWAKBWCWRPWEWMI-UHFFFAOYSA-N
MW341.28 g/mol
LogP3.24
Rot. Bonds6

About 2-(3-bromophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanamine

2-(3-bromophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanamine (PubChem CID 114688248) has the molecular formula C13H17BrN4S and a molecular weight of 341.28 g/mol. Its IUPAC name is 2-(3-bromophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanamine.

Molecular Properties

Compound Name2-(3-bromophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanamine
PubChem CID114688248
Molecular FormulaC13H17BrN4S
Molecular Weight341.28 g/mol
Exact Mass340.04
IUPAC Name2-(3-bromophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanamine
SMILESCCCn1nncc1C(N)CSc1cccc(Br)c1
InChIInChI=1S/C13H17BrN4S/c1-2-6-18-13(8-16-17-18)12(15)9-19-11-5-3-4-10(14)7-11/h3-5,7-8,12H,2,6,9,15H2,1H3
InChIKeyWAKBWCWRPWEWMI-UHFFFAOYSA-N
XLogP3.24
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-bromophenyl)sulfanyl-1-(4-methoxy-1-propylpyrazol-5-yl)ethanamine
CID 114656350
2-(3-bromophenyl)sulfanyl-1-(2-ethylpyrazol-3-yl)ethanamine
CID 66159604
2-(2-chlorophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanamine
CID 114688224
1-(3-bromophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 114687111
2-(3-bromophenyl)-1-(3-propyltriazol-4-yl)ethanol
CID 114686324
2-(3-chlorophenyl)sulfanyl-N-methyl-1-(3-propyltriazol-4-yl)ethanamine
CID 114688232
2-(3-bromophenyl)sulfanyl-1-(4-chloro-1-methylpyrazol-5-yl)ethanamine
CID 114656341
2-(3-bromophenyl)sulfanyl-1-(1-methylimidazol-2-yl)ethanamine
CID 66161180
3-methylsulfanyl-1-(3-propyltriazol-4-yl)propan-1-amine
CID 105182293
(3-chlorophenyl)-(3-propyltriazol-4-yl)methanamine
CID 114686950
2-cyclopentylsulfanyl-1-(3-propyltriazol-4-yl)ethanamine
CID 114687956
2-(3-bromophenyl)sulfanyl-1-(2,4-dimethylphenyl)ethanamine
CID 64634951

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanamine?
The IUPAC name of 2-(3-bromophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanamine (CID 114688248) is 2-(3-bromophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanamine.
What is the SMILES notation for 2-(3-bromophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanamine?
The canonical SMILES for 2-(3-bromophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanamine is CCCn1nncc1C(N)CSc1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanamine?
The InChIKey is WAKBWCWRPWEWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4S/c1-2-6-18-13(8-16-17-18)12(15)9-19-11-5-3-4-10(14)7-11/h3-5,7-8,12H,2,6,9,15H2,1H3.
What are the key properties of 2-(3-bromophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanamine?
2-(3-bromophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanamine has a molecular weight of 341.28 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanamine is sourced from PubChem (CID 114688248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).