3-(6-bromoimidazo[1,2-a]pyrazin-8-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

C9H7BrN6OS — CID 79946674

IUPAC3-(6-bromoimidazo[1,2-a]pyrazin-8-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2nc(Br)cn3ccnc23)n[nH]c1=O
InChIInChI=1S/C9H7BrN6OS/c1-15-8(17)13-14-9(15)18-7-6-11-2-3-16(6)4-5(10)12-7/h2-4H,1H3,(H,13,17)
InChIKeySHZKBRMSUKOMKP-UHFFFAOYSA-N
MW327.17 g/mol
LogP1.06
Rot. Bonds2

About 3-(6-bromoimidazo[1,2-a]pyrazin-8-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

3-(6-bromoimidazo[1,2-a]pyrazin-8-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 79946674) has the molecular formula C9H7BrN6OS and a molecular weight of 327.17 g/mol. Its IUPAC name is 3-(6-bromoimidazo[1,2-a]pyrazin-8-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(6-bromoimidazo[1,2-a]pyrazin-8-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID79946674
Molecular FormulaC9H7BrN6OS
Molecular Weight327.17 g/mol
Exact Mass325.96
IUPAC Name3-(6-bromoimidazo[1,2-a]pyrazin-8-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2nc(Br)cn3ccnc23)n[nH]c1=O
InChIInChI=1S/C9H7BrN6OS/c1-15-8(17)13-14-9(15)18-7-6-11-2-3-16(6)4-5(10)12-7/h2-4H,1H3,(H,13,17)
InChIKeySHZKBRMSUKOMKP-UHFFFAOYSA-N
XLogP1.06
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(6-bromoimidazo[1,2-a]pyrazin-8-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(6-bromoimidazo[1,2-a]pyrazin-8-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 79946674) is 3-(6-bromoimidazo[1,2-a]pyrazin-8-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(6-bromoimidazo[1,2-a]pyrazin-8-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(6-bromoimidazo[1,2-a]pyrazin-8-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(Sc2nc(Br)cn3ccnc23)n[nH]c1=O.
What is the InChIKey of 3-(6-bromoimidazo[1,2-a]pyrazin-8-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is SHZKBRMSUKOMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN6OS/c1-15-8(17)13-14-9(15)18-7-6-11-2-3-16(6)4-5(10)12-7/h2-4H,1H3,(H,13,17).
What are the key properties of 3-(6-bromoimidazo[1,2-a]pyrazin-8-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-(6-bromoimidazo[1,2-a]pyrazin-8-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 327.17 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromoimidazo[1,2-a]pyrazin-8-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 79946674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).