3-(5-bromo-4-methylthiophen-2-yl)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine

C11H13BrN4S — CID 79996329

IUPAC3-(5-bromo-4-methylthiophen-2-yl)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCc1cc(-c2nnc3n2CCNC3C)sc1Br
InChIInChI=1S/C11H13BrN4S/c1-6-5-8(17-9(6)12)11-15-14-10-7(2)13-3-4-16(10)11/h5,7,13H,3-4H2,1-2H3
InChIKeyFBHXNYWZGQMMIH-UHFFFAOYSA-N
MW313.22 g/mol
LogP2.74
Rot. Bonds1

About 3-(5-bromo-4-methylthiophen-2-yl)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine

3-(5-bromo-4-methylthiophen-2-yl)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 79996329) has the molecular formula C11H13BrN4S and a molecular weight of 313.22 g/mol. Its IUPAC name is 3-(5-bromo-4-methylthiophen-2-yl)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name3-(5-bromo-4-methylthiophen-2-yl)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID79996329
Molecular FormulaC11H13BrN4S
Molecular Weight313.22 g/mol
Exact Mass312.00
IUPAC Name3-(5-bromo-4-methylthiophen-2-yl)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCc1cc(-c2nnc3n2CCNC3C)sc1Br
InChIInChI=1S/C11H13BrN4S/c1-6-5-8(17-9(6)12)11-15-14-10-7(2)13-3-4-16(10)11/h5,7,13H,3-4H2,1-2H3
InChIKeyFBHXNYWZGQMMIH-UHFFFAOYSA-N
XLogP2.74
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-4-methylthiophen-2-yl)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 3-(5-bromo-4-methylthiophen-2-yl)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (CID 79996329) is 3-(5-bromo-4-methylthiophen-2-yl)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 3-(5-bromo-4-methylthiophen-2-yl)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 3-(5-bromo-4-methylthiophen-2-yl)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine is Cc1cc(-c2nnc3n2CCNC3C)sc1Br.
What is the InChIKey of 3-(5-bromo-4-methylthiophen-2-yl)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is FBHXNYWZGQMMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4S/c1-6-5-8(17-9(6)12)11-15-14-10-7(2)13-3-4-16(10)11/h5,7,13H,3-4H2,1-2H3.
What are the key properties of 3-(5-bromo-4-methylthiophen-2-yl)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
3-(5-bromo-4-methylthiophen-2-yl)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 313.22 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-4-methylthiophen-2-yl)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 79996329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).