7-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

C16H20BrFN4 — CID 119042136

IUPAC7-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCC(C)Cc1nnc2n1CCN(Cc1ccc(F)c(Br)c1)C2
InChIInChI=1S/C16H20BrFN4/c1-11(2)7-15-19-20-16-10-21(5-6-22(15)16)9-12-3-4-14(18)13(17)8-12/h3-4,8,11H,5-7,9-10H2,1-2H3
InChIKeyALNSXYCFJLPPQQ-UHFFFAOYSA-N
MW367.27 g/mol
LogP3.39
Rot. Bonds4

About 7-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

7-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 119042136) has the molecular formula C16H20BrFN4 and a molecular weight of 367.27 g/mol. Its IUPAC name is 7-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name7-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID119042136
Molecular FormulaC16H20BrFN4
Molecular Weight367.27 g/mol
Exact Mass366.09
IUPAC Name7-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCC(C)Cc1nnc2n1CCN(Cc1ccc(F)c(Br)c1)C2
InChIInChI=1S/C16H20BrFN4/c1-11(2)7-15-19-20-16-10-21(5-6-22(15)16)9-12-3-4-14(18)13(17)8-12/h3-4,8,11H,5-7,9-10H2,1-2H3
InChIKeyALNSXYCFJLPPQQ-UHFFFAOYSA-N
XLogP3.39
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.27
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 7-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (CID 119042136) is 7-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 7-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 7-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is CC(C)Cc1nnc2n1CCN(Cc1ccc(F)c(Br)c1)C2.
What is the InChIKey of 7-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is ALNSXYCFJLPPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrFN4/c1-11(2)7-15-19-20-16-10-21(5-6-22(15)16)9-12-3-4-14(18)13(17)8-12/h3-4,8,11H,5-7,9-10H2,1-2H3.
What are the key properties of 7-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
7-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 367.27 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 119042136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).