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

C13H17BrN4OS — CID 62898248

IUPAC3-[2-amino-1-(4-bromophenyl)butyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCCC(N)C(Sc1n[nH]c(=O)n1C)c1ccc(Br)cc1
InChIInChI=1S/C13H17BrN4OS/c1-3-10(15)11(8-4-6-9(14)7-5-8)20-13-17-16-12(19)18(13)2/h4-7,10-11H,3,15H2,1-2H3,(H,16,19)
InChIKeyUVWXNSOMLQAKLH-UHFFFAOYSA-N
MW357.28 g/mol
LogP2.44
Rot. Bonds5

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

3-[2-amino-1-(4-bromophenyl)butyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 62898248) has the molecular formula C13H17BrN4OS and a molecular weight of 357.28 g/mol. Its IUPAC name is 3-[2-amino-1-(4-bromophenyl)butyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-amino-1-(4-bromophenyl)butyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID62898248
Molecular FormulaC13H17BrN4OS
Molecular Weight357.28 g/mol
Exact Mass356.03
IUPAC Name3-[2-amino-1-(4-bromophenyl)butyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCCC(N)C(Sc1n[nH]c(=O)n1C)c1ccc(Br)cc1
InChIInChI=1S/C13H17BrN4OS/c1-3-10(15)11(8-4-6-9(14)7-5-8)20-13-17-16-12(19)18(13)2/h4-7,10-11H,3,15H2,1-2H3,(H,16,19)
InChIKeyUVWXNSOMLQAKLH-UHFFFAOYSA-N
XLogP2.44
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-1-(4-bromophenyl)butyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-amino-1-(4-bromophenyl)butyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 62898248) is 3-[2-amino-1-(4-bromophenyl)butyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-amino-1-(4-bromophenyl)butyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-amino-1-(4-bromophenyl)butyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is CCC(N)C(Sc1n[nH]c(=O)n1C)c1ccc(Br)cc1.
What is the InChIKey of 3-[2-amino-1-(4-bromophenyl)butyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is UVWXNSOMLQAKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4OS/c1-3-10(15)11(8-4-6-9(14)7-5-8)20-13-17-16-12(19)18(13)2/h4-7,10-11H,3,15H2,1-2H3,(H,16,19).
What are the key properties of 3-[2-amino-1-(4-bromophenyl)butyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-[2-amino-1-(4-bromophenyl)butyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 357.28 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-1-(4-bromophenyl)butyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62898248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).