3-[2-amino-1-(4-bromothiophen-2-yl)butyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

C12H15BrN4O2S2 — CID 107785787

IUPAC3-[2-amino-1-(4-bromothiophen-2-yl)butyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCCC(N)C(Sc1nc(=O)c(=O)[nH]n1C)c1cc(Br)cs1
InChIInChI=1S/C12H15BrN4O2S2/c1-3-7(14)9(8-4-6(13)5-20-8)21-12-15-10(18)11(19)16-17(12)2/h4-5,7,9H,3,14H2,1-2H3,(H,16,19)
InChIKeyAENPLJDBINNIQO-UHFFFAOYSA-N
MW391.32 g/mol
LogP1.86
Rot. Bonds5

About 3-[2-amino-1-(4-bromothiophen-2-yl)butyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

3-[2-amino-1-(4-bromothiophen-2-yl)butyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107785787) has the molecular formula C12H15BrN4O2S2 and a molecular weight of 391.32 g/mol. Its IUPAC name is 3-[2-amino-1-(4-bromothiophen-2-yl)butyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-[2-amino-1-(4-bromothiophen-2-yl)butyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107785787
Molecular FormulaC12H15BrN4O2S2
Molecular Weight391.32 g/mol
Exact Mass389.98
IUPAC Name3-[2-amino-1-(4-bromothiophen-2-yl)butyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCCC(N)C(Sc1nc(=O)c(=O)[nH]n1C)c1cc(Br)cs1
InChIInChI=1S/C12H15BrN4O2S2/c1-3-7(14)9(8-4-6(13)5-20-8)21-12-15-10(18)11(19)16-17(12)2/h4-5,7,9H,3,14H2,1-2H3,(H,16,19)
InChIKeyAENPLJDBINNIQO-UHFFFAOYSA-N
XLogP1.86
TPSA93.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.32
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-[2-amino-1-(4-bromothiophen-2-yl)butyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione with MolForge

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Related Compounds

3-(3-amino-1-hydroxypentan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 114001276
1-(4-bromothiophen-2-yl)-1-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-2-amine
CID 65043376
1-(2-bromophenyl)sulfanyl-1-(4-bromothiophen-2-yl)butan-2-amine
CID 63537578
3-[2-(aminomethyl)-5-bromophenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107783362
1-(4-bromothiophen-2-yl)-1-(2-methylfuran-3-yl)sulfanylbutan-2-amine
CID 114000683
3-[5-(2-aminobutyl)pyrimidin-2-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107783712
2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanenitrile
CID 107785926
3-[5-bromo-2-(hydroxymethyl)phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107783559
3-[4-[(1S)-1-aminoethyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786128
3-[2-amino-1-(4-bromothiophen-2-yl)butyl]sulfanyl-2-methylpropan-1-ol
CID 66103542
2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanimidamide
CID 107786081
3-[2-amino-1-(4-bromophenyl)butyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 62898248

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-1-(4-bromothiophen-2-yl)butyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-[2-amino-1-(4-bromothiophen-2-yl)butyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107785787) is 3-[2-amino-1-(4-bromothiophen-2-yl)butyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-[2-amino-1-(4-bromothiophen-2-yl)butyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-[2-amino-1-(4-bromothiophen-2-yl)butyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is CCC(N)C(Sc1nc(=O)c(=O)[nH]n1C)c1cc(Br)cs1.
What is the InChIKey of 3-[2-amino-1-(4-bromothiophen-2-yl)butyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is AENPLJDBINNIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O2S2/c1-3-7(14)9(8-4-6(13)5-20-8)21-12-15-10(18)11(19)16-17(12)2/h4-5,7,9H,3,14H2,1-2H3,(H,16,19).
What are the key properties of 3-[2-amino-1-(4-bromothiophen-2-yl)butyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-[2-amino-1-(4-bromothiophen-2-yl)butyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 391.32 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-1-(4-bromothiophen-2-yl)butyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107785787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).