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

C12H12BrClN4 — CID 107993177

IUPAC3-(3-bromo-4-chlorophenyl)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCC1NCCn2c(-c3ccc(Cl)c(Br)c3)nnc21
InChIInChI=1S/C12H12BrClN4/c1-7-11-16-17-12(18(11)5-4-15-7)8-2-3-10(14)9(13)6-8/h2-3,6-7,15H,4-5H2,1H3
InChIKeyYHNNBMRFQXXKGX-UHFFFAOYSA-N
MW327.61 g/mol
LogP3.03
Rot. Bonds1

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

3-(3-bromo-4-chlorophenyl)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 107993177) has the molecular formula C12H12BrClN4 and a molecular weight of 327.61 g/mol. Its IUPAC name is 3-(3-bromo-4-chlorophenyl)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name3-(3-bromo-4-chlorophenyl)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID107993177
Molecular FormulaC12H12BrClN4
Molecular Weight327.61 g/mol
Exact Mass325.99
IUPAC Name3-(3-bromo-4-chlorophenyl)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCC1NCCn2c(-c3ccc(Cl)c(Br)c3)nnc21
InChIInChI=1S/C12H12BrClN4/c1-7-11-16-17-12(18(11)5-4-15-7)8-2-3-10(14)9(13)6-8/h2-3,6-7,15H,4-5H2,1H3
InChIKeyYHNNBMRFQXXKGX-UHFFFAOYSA-N
XLogP3.03
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.61
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(3-bromo-4-chlorophenyl)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-chlorophenyl)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 3-(3-bromo-4-chlorophenyl)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (CID 107993177) is 3-(3-bromo-4-chlorophenyl)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 3-(3-bromo-4-chlorophenyl)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 3-(3-bromo-4-chlorophenyl)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine is CC1NCCn2c(-c3ccc(Cl)c(Br)c3)nnc21.
What is the InChIKey of 3-(3-bromo-4-chlorophenyl)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is YHNNBMRFQXXKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN4/c1-7-11-16-17-12(18(11)5-4-15-7)8-2-3-10(14)9(13)6-8/h2-3,6-7,15H,4-5H2,1H3.
What are the key properties of 3-(3-bromo-4-chlorophenyl)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
3-(3-bromo-4-chlorophenyl)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 327.61 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-chlorophenyl)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 107993177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).