3-[2-(aminomethyl)-5-bromophenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

C11H11BrN4O2S — CID 107783362

IUPAC3-[2-(aminomethyl)-5-bromophenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1Sc1cc(Br)ccc1CN
InChIInChI=1S/C11H11BrN4O2S/c1-16-11(14-9(17)10(18)15-16)19-8-4-7(12)3-2-6(8)5-13/h2-4H,5,13H2,1H3,(H,15,18)
InChIKeyYVQPYLNGINRRDX-UHFFFAOYSA-N
MW343.21 g/mol
LogP0.84
Rot. Bonds3

About 3-[2-(aminomethyl)-5-bromophenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

3-[2-(aminomethyl)-5-bromophenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107783362) has the molecular formula C11H11BrN4O2S and a molecular weight of 343.21 g/mol. Its IUPAC name is 3-[2-(aminomethyl)-5-bromophenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-[2-(aminomethyl)-5-bromophenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107783362
Molecular FormulaC11H11BrN4O2S
Molecular Weight343.21 g/mol
Exact Mass341.98
IUPAC Name3-[2-(aminomethyl)-5-bromophenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1Sc1cc(Br)ccc1CN
InChIInChI=1S/C11H11BrN4O2S/c1-16-11(14-9(17)10(18)15-16)19-8-4-7(12)3-2-6(8)5-13/h2-4H,5,13H2,1H3,(H,15,18)
InChIKeyYVQPYLNGINRRDX-UHFFFAOYSA-N
XLogP0.84
TPSA93.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[5-bromo-2-(hydroxymethyl)phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107783559
2-methyl-3-[2-(methylaminomethyl)phenyl]sulfanyl-1H-1,2,4-triazine-5,6-dione
CID 107783333
3-[4-amino-2-(difluoromethyl)phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785615
3-[3-(aminomethyl)-5-fluorophenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107783367
3-(2-amino-3-fluorophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785627
4-amino-N-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzamide
CID 107785632
3-amino-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzenesulfonamide
CID 107785681
3-(6-bromo-2-methylpyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 114001460
3-(3-aminophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785698
3-[4-[(1S)-1-aminoethyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786128
3-(2-amino-3-propan-2-yloxyphenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785695
3-[2-amino-1-(4-bromothiophen-2-yl)butyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785787

Frequently Asked Questions

What is the IUPAC name of 3-[2-(aminomethyl)-5-bromophenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-[2-(aminomethyl)-5-bromophenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107783362) is 3-[2-(aminomethyl)-5-bromophenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-[2-(aminomethyl)-5-bromophenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-[2-(aminomethyl)-5-bromophenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is Cn1[nH]c(=O)c(=O)nc1Sc1cc(Br)ccc1CN.
What is the InChIKey of 3-[2-(aminomethyl)-5-bromophenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is YVQPYLNGINRRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O2S/c1-16-11(14-9(17)10(18)15-16)19-8-4-7(12)3-2-6(8)5-13/h2-4H,5,13H2,1H3,(H,15,18).
What are the key properties of 3-[2-(aminomethyl)-5-bromophenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-[2-(aminomethyl)-5-bromophenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 343.21 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(aminomethyl)-5-bromophenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107783362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).