1-[5-bromo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine

C11H13BrN4S — CID 82969842

IUPAC1-[5-bromo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
SMILESCc1nc(Sc2ccc(Br)cc2C(C)N)n[nH]1
InChIInChI=1S/C11H13BrN4S/c1-6(13)9-5-8(12)3-4-10(9)17-11-14-7(2)15-16-11/h3-6H,13H2,1-2H3,(H,14,15,16)
InChIKeyWEULDVZMVDUMGR-UHFFFAOYSA-N
MW313.22 g/mol
LogP3.05
Rot. Bonds3

About 1-[5-bromo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine

1-[5-bromo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine (PubChem CID 82969842) has the molecular formula C11H13BrN4S and a molecular weight of 313.22 g/mol. Its IUPAC name is 1-[5-bromo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine.

Molecular Properties

Compound Name1-[5-bromo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
PubChem CID82969842
Molecular FormulaC11H13BrN4S
Molecular Weight313.22 g/mol
Exact Mass312.00
IUPAC Name1-[5-bromo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
SMILESCc1nc(Sc2ccc(Br)cc2C(C)N)n[nH]1
InChIInChI=1S/C11H13BrN4S/c1-6(13)9-5-8(12)3-4-10(9)17-11-14-7(2)15-16-11/h3-6H,13H2,1-2H3,(H,14,15,16)
InChIKeyWEULDVZMVDUMGR-UHFFFAOYSA-N
XLogP3.05
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-bromo-2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]ethanamine
CID 82969994
3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline
CID 56828521
(1R)-1-[5-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanol
CID 78951688
1-[5-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine
CID 106923285
1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
CID 61347262
(1S)-1-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine
CID 113358898
5-iodo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline
CID 66080387
5-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 107930967
1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
CID 82969401
5-amino-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide
CID 56828531
1-[4-bromo-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanamine
CID 82969845
1-[2-fluoro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
CID 61347453

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine?
The IUPAC name of 1-[5-bromo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine (CID 82969842) is 1-[5-bromo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine.
What is the SMILES notation for 1-[5-bromo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine?
The canonical SMILES for 1-[5-bromo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine is Cc1nc(Sc2ccc(Br)cc2C(C)N)n[nH]1.
What is the InChIKey of 1-[5-bromo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine?
The InChIKey is WEULDVZMVDUMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4S/c1-6(13)9-5-8(12)3-4-10(9)17-11-14-7(2)15-16-11/h3-6H,13H2,1-2H3,(H,14,15,16).
What are the key properties of 1-[5-bromo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine?
1-[5-bromo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine has a molecular weight of 313.22 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine is sourced from PubChem (CID 82969842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).