3-[2-amino-1-(3-bromophenyl)propyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

C12H15BrN4OS — CID 62898250

IUPAC3-[2-amino-1-(3-bromophenyl)propyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCC(N)C(Sc1n[nH]c(=O)n1C)c1cccc(Br)c1
InChIInChI=1S/C12H15BrN4OS/c1-7(14)10(8-4-3-5-9(13)6-8)19-12-16-15-11(18)17(12)2/h3-7,10H,14H2,1-2H3,(H,15,18)
InChIKeyOLDZZMRDMYAZMV-UHFFFAOYSA-N
MW343.25 g/mol
LogP2.05
Rot. Bonds4

About 3-[2-amino-1-(3-bromophenyl)propyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

3-[2-amino-1-(3-bromophenyl)propyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 62898250) has the molecular formula C12H15BrN4OS and a molecular weight of 343.25 g/mol. Its IUPAC name is 3-[2-amino-1-(3-bromophenyl)propyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-amino-1-(3-bromophenyl)propyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID62898250
Molecular FormulaC12H15BrN4OS
Molecular Weight343.25 g/mol
Exact Mass342.01
IUPAC Name3-[2-amino-1-(3-bromophenyl)propyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCC(N)C(Sc1n[nH]c(=O)n1C)c1cccc(Br)c1
InChIInChI=1S/C12H15BrN4OS/c1-7(14)10(8-4-3-5-9(13)6-8)19-12-16-15-11(18)17(12)2/h3-7,10H,14H2,1-2H3,(H,15,18)
InChIKeyOLDZZMRDMYAZMV-UHFFFAOYSA-N
XLogP2.05
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-amino-1-pyridin-4-ylpropyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 62898443
3-[2-amino-1-(4-bromophenyl)butyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 62898248
3-(3-aminobutan-2-ylsulfanyl)-4-methyl-1H-1,2,4-triazol-5-one
CID 64634355
1-(3-bromophenyl)-1-thiophen-2-ylsulfanylpropan-2-amine
CID 55018154
3-[2-amino-1-(3-chlorophenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 62898069
3-(2-amino-1-pyridin-3-ylpropyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62882139
3-[2-amino-1-(3-fluorophenyl)butyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62883728
2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetohydrazide
CID 63579952
3-[2-amino-1-(5-methylfuran-2-yl)butyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 62898440
1-(3-bromophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine
CID 55246981
3-[2-amino-1-(4-bromophenyl)butyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62884600
N'-hydroxy-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanimidamide
CID 76976872

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-1-(3-bromophenyl)propyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-amino-1-(3-bromophenyl)propyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 62898250) is 3-[2-amino-1-(3-bromophenyl)propyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-amino-1-(3-bromophenyl)propyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-amino-1-(3-bromophenyl)propyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is CC(N)C(Sc1n[nH]c(=O)n1C)c1cccc(Br)c1.
What is the InChIKey of 3-[2-amino-1-(3-bromophenyl)propyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is OLDZZMRDMYAZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4OS/c1-7(14)10(8-4-3-5-9(13)6-8)19-12-16-15-11(18)17(12)2/h3-7,10H,14H2,1-2H3,(H,15,18).
What are the key properties of 3-[2-amino-1-(3-bromophenyl)propyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-[2-amino-1-(3-bromophenyl)propyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 343.25 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-1-(3-bromophenyl)propyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62898250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).