1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine

C13H17BrN4S — CID 82969629

IUPAC1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine
SMILESCNC(C)c1cc(Br)ccc1Sc1nnc(C)n1C
InChIInChI=1S/C13H17BrN4S/c1-8(15-3)11-7-10(14)5-6-12(11)19-13-17-16-9(2)18(13)4/h5-8,15H,1-4H3
InChIKeyYDOIOOJTPZLXLE-UHFFFAOYSA-N
MW341.28 g/mol
LogP3.32
Rot. Bonds4

About 1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine

1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine (PubChem CID 82969629) has the molecular formula C13H17BrN4S and a molecular weight of 341.28 g/mol. Its IUPAC name is 1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine
PubChem CID82969629
Molecular FormulaC13H17BrN4S
Molecular Weight341.28 g/mol
Exact Mass340.04
IUPAC Name1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine
SMILESCNC(C)c1cc(Br)ccc1Sc1nnc(C)n1C
InChIInChI=1S/C13H17BrN4S/c1-8(15-3)11-7-10(14)5-6-12(11)19-13-17-16-9(2)18(13)4/h5-8,15H,1-4H3
InChIKeyYDOIOOJTPZLXLE-UHFFFAOYSA-N
XLogP3.32
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
CID 82969401
N-[[4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine
CID 63814905
2-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanylpyrimidine-4,6-diamine
CID 82969467
4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide
CID 114905121
1-[5-bromo-2-(7H-purin-6-ylsulfanyl)phenyl]-N-methylethanamine
CID 82956521
5-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 82969162
3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 82802960
2-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanyl-N-ethylacetamide
CID 114233867
N-[1-[5-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]ethyl]propan-1-amine
CID 82976192
N-[1-[5-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine
CID 104603323
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorobenzonitrile
CID 63668040
1-[5-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanol
CID 82973772

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine?
The IUPAC name of 1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine (CID 82969629) is 1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine?
The canonical SMILES for 1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine is CNC(C)c1cc(Br)ccc1Sc1nnc(C)n1C.
What is the InChIKey of 1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine?
The InChIKey is YDOIOOJTPZLXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4S/c1-8(15-3)11-7-10(14)5-6-12(11)19-13-17-16-9(2)18(13)4/h5-8,15H,1-4H3.
What are the key properties of 1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine?
1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine has a molecular weight of 341.28 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine is sourced from PubChem (CID 82969629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).