1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine

C11H13BrN4S — CID 104603360

IUPAC1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
SMILESCC(N)c1ccc(Sc2ncnn2C)c(Br)c1
InChIInChI=1S/C11H13BrN4S/c1-7(13)8-3-4-10(9(12)5-8)17-11-14-6-15-16(11)2/h3-7H,13H2,1-2H3
InChIKeyYDERUVMNRDNCJA-UHFFFAOYSA-N
MW313.22 g/mol
LogP2.75
Rot. Bonds3

About 1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine

1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine (PubChem CID 104603360) has the molecular formula C11H13BrN4S and a molecular weight of 313.22 g/mol. Its IUPAC name is 1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine.

Molecular Properties

Compound Name1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
PubChem CID104603360
Molecular FormulaC11H13BrN4S
Molecular Weight313.22 g/mol
Exact Mass312.00
IUPAC Name1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
SMILESCC(N)c1ccc(Sc2ncnn2C)c(Br)c1
InChIInChI=1S/C11H13BrN4S/c1-7(13)8-3-4-10(9(12)5-8)17-11-14-6-15-16(11)2/h3-7H,13H2,1-2H3
InChIKeyYDERUVMNRDNCJA-UHFFFAOYSA-N
XLogP2.75
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
CID 113431748
1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine
CID 113431740
(1S)-1-[3-bromo-4-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanamine
CID 55183177
1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine
CID 114063153
(1R)-1-[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanol
CID 113431911
(1R)-1-[3-chloro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanol
CID 113431914
(1S)-1-[3-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]ethanamine
CID 107780579
(1S)-1-(3-bromo-4-pyrazin-2-ylsulfanylphenyl)ethanamine
CID 63380539
1-[2-fluoro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
CID 113431758
(1R)-1-[3-bromo-4-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]ethanamine
CID 78938534
(1S)-1-(3-bromo-4-quinazolin-4-ylsulfanylphenyl)ethanamine
CID 63370242
5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline
CID 104602805

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine?
The IUPAC name of 1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine (CID 104603360) is 1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine.
What is the SMILES notation for 1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine?
The canonical SMILES for 1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine is CC(N)c1ccc(Sc2ncnn2C)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine?
The InChIKey is YDERUVMNRDNCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4S/c1-7(13)8-3-4-10(9(12)5-8)17-11-14-6-15-16(11)2/h3-7H,13H2,1-2H3.
What are the key properties of 1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine?
1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine has a molecular weight of 313.22 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine is sourced from PubChem (CID 104603360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).