2-benzylsulfanyl-5-bromo-[1,2,4]triazolo[1,5-a]pyrazin-8-amine

C12H10BrN5S — CID 19975224

IUPAC2-benzylsulfanyl-5-bromo-[1,2,4]triazolo[1,5-a]pyrazin-8-amine
SMILESNc1ncc(Br)n2nc(SCc3ccccc3)nc12
InChIInChI=1S/C12H10BrN5S/c13-9-6-15-10(14)11-16-12(17-18(9)11)19-7-8-4-2-1-3-5-8/h1-6H,7H2,(H2,14,15)
InChIKeyZPKRIGGQYWTIPX-UHFFFAOYSA-N
MW336.22 g/mol
LogP2.76
Rot. Bonds3

About 2-benzylsulfanyl-5-bromo-[1,2,4]triazolo[1,5-a]pyrazin-8-amine

2-benzylsulfanyl-5-bromo-[1,2,4]triazolo[1,5-a]pyrazin-8-amine (PubChem CID 19975224) has the molecular formula C12H10BrN5S and a molecular weight of 336.22 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-bromo-[1,2,4]triazolo[1,5-a]pyrazin-8-amine.

Molecular Properties

Compound Name2-benzylsulfanyl-5-bromo-[1,2,4]triazolo[1,5-a]pyrazin-8-amine
PubChem CID19975224
Molecular FormulaC12H10BrN5S
Molecular Weight336.22 g/mol
Exact Mass334.98
IUPAC Name2-benzylsulfanyl-5-bromo-[1,2,4]triazolo[1,5-a]pyrazin-8-amine
SMILESNc1ncc(Br)n2nc(SCc3ccccc3)nc12
InChIInChI=1S/C12H10BrN5S/c13-9-6-15-10(14)11-16-12(17-18(9)11)19-7-8-4-2-1-3-5-8/h1-6H,7H2,(H2,14,15)
InChIKeyZPKRIGGQYWTIPX-UHFFFAOYSA-N
XLogP2.76
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-bromo-[1,2,4]triazolo[1,5-a]pyrazin-8-amine?
The IUPAC name of 2-benzylsulfanyl-5-bromo-[1,2,4]triazolo[1,5-a]pyrazin-8-amine (CID 19975224) is 2-benzylsulfanyl-5-bromo-[1,2,4]triazolo[1,5-a]pyrazin-8-amine.
What is the SMILES notation for 2-benzylsulfanyl-5-bromo-[1,2,4]triazolo[1,5-a]pyrazin-8-amine?
The canonical SMILES for 2-benzylsulfanyl-5-bromo-[1,2,4]triazolo[1,5-a]pyrazin-8-amine is Nc1ncc(Br)n2nc(SCc3ccccc3)nc12.
What is the InChIKey of 2-benzylsulfanyl-5-bromo-[1,2,4]triazolo[1,5-a]pyrazin-8-amine?
The InChIKey is ZPKRIGGQYWTIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN5S/c13-9-6-15-10(14)11-16-12(17-18(9)11)19-7-8-4-2-1-3-5-8/h1-6H,7H2,(H2,14,15).
What are the key properties of 2-benzylsulfanyl-5-bromo-[1,2,4]triazolo[1,5-a]pyrazin-8-amine?
2-benzylsulfanyl-5-bromo-[1,2,4]triazolo[1,5-a]pyrazin-8-amine has a molecular weight of 336.22 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-bromo-[1,2,4]triazolo[1,5-a]pyrazin-8-amine is sourced from PubChem (CID 19975224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).