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

C13H15BrN4 — CID 62586456

IUPAC3-[(3-bromophenyl)methyl]-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCC1NCCn2c(Cc3cccc(Br)c3)nnc21
InChIInChI=1S/C13H15BrN4/c1-9-13-17-16-12(18(13)6-5-15-9)8-10-3-2-4-11(14)7-10/h2-4,7,9,15H,5-6,8H2,1H3
InChIKeyXVVLLRGFLWDKKZ-UHFFFAOYSA-N
MW307.19 g/mol
LogP2.30
Rot. Bonds2

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

3-[(3-bromophenyl)methyl]-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 62586456) has the molecular formula C13H15BrN4 and a molecular weight of 307.19 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methyl]-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name3-[(3-bromophenyl)methyl]-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID62586456
Molecular FormulaC13H15BrN4
Molecular Weight307.19 g/mol
Exact Mass306.05
IUPAC Name3-[(3-bromophenyl)methyl]-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCC1NCCn2c(Cc3cccc(Br)c3)nnc21
InChIInChI=1S/C13H15BrN4/c1-9-13-17-16-12(18(13)6-5-15-9)8-10-3-2-4-11(14)7-10/h2-4,7,9,15H,5-6,8H2,1H3
InChIKeyXVVLLRGFLWDKKZ-UHFFFAOYSA-N
XLogP2.30
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-[(2-chlorophenyl)methyl]-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 55091065
3-ethyl-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 62586453
8-ethyl-3-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 102791611
3-(bromomethyl)-5-[(3-bromophenyl)methyl]-4-methyl-1,2,4-triazole
CID 115399838
3-(3-fluorophenyl)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 62585728
3-(3-bromo-2-pyridinyl)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 107526142
3-(3-bromo-4-chlorophenyl)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 107993177
1-[(3-bromophenyl)methyl]-3-methyl-1,4-diazepan-2-one
CID 55169367
4-[2-[(3-bromophenyl)methyl]imidazol-1-yl]piperidine
CID 82558165
(8R)-3-benzyl-8-methyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 138980625
3-(5-bromo-4-methylthiophen-2-yl)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 79996329
3-[(3-bromophenyl)methyl]-4-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 113300234

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methyl]-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 3-[(3-bromophenyl)methyl]-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (CID 62586456) is 3-[(3-bromophenyl)methyl]-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 3-[(3-bromophenyl)methyl]-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 3-[(3-bromophenyl)methyl]-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine is CC1NCCn2c(Cc3cccc(Br)c3)nnc21.
What is the InChIKey of 3-[(3-bromophenyl)methyl]-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is XVVLLRGFLWDKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4/c1-9-13-17-16-12(18(13)6-5-15-9)8-10-3-2-4-11(14)7-10/h2-4,7,9,15H,5-6,8H2,1H3.
What are the key properties of 3-[(3-bromophenyl)methyl]-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
3-[(3-bromophenyl)methyl]-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 307.19 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methyl]-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 62586456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).