(4-bromo-2-chlorophenyl)-[3-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C16H18BrClN4O — CID 119042130

IUPAC(4-bromo-2-chlorophenyl)-[3-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCC(C)Cc1nnc2n1CCN(C(=O)c1ccc(Br)cc1Cl)C2
InChIInChI=1S/C16H18BrClN4O/c1-10(2)7-14-19-20-15-9-21(5-6-22(14)15)16(23)12-4-3-11(17)8-13(12)18/h3-4,8,10H,5-7,9H2,1-2H3
InChIKeyJKHXRNAJYDZXKH-UHFFFAOYSA-N
MW397.70 g/mol
LogP3.55
Rot. Bonds3

About (4-bromo-2-chlorophenyl)-[3-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

(4-bromo-2-chlorophenyl)-[3-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 119042130) has the molecular formula C16H18BrClN4O and a molecular weight of 397.70 g/mol. Its IUPAC name is (4-bromo-2-chlorophenyl)-[3-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name(4-bromo-2-chlorophenyl)-[3-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID119042130
Molecular FormulaC16H18BrClN4O
Molecular Weight397.70 g/mol
Exact Mass396.04
IUPAC Name(4-bromo-2-chlorophenyl)-[3-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCC(C)Cc1nnc2n1CCN(C(=O)c1ccc(Br)cc1Cl)C2
InChIInChI=1S/C16H18BrClN4O/c1-10(2)7-14-19-20-15-9-21(5-6-22(14)15)16(23)12-4-3-11(17)8-13(12)18/h3-4,8,10H,5-7,9H2,1-2H3
InChIKeyJKHXRNAJYDZXKH-UHFFFAOYSA-N
XLogP3.55
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.70
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-chlorophenyl)-[3-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of (4-bromo-2-chlorophenyl)-[3-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 119042130) is (4-bromo-2-chlorophenyl)-[3-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for (4-bromo-2-chlorophenyl)-[3-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for (4-bromo-2-chlorophenyl)-[3-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is CC(C)Cc1nnc2n1CCN(C(=O)c1ccc(Br)cc1Cl)C2.
What is the InChIKey of (4-bromo-2-chlorophenyl)-[3-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is JKHXRNAJYDZXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrClN4O/c1-10(2)7-14-19-20-15-9-21(5-6-22(14)15)16(23)12-4-3-11(17)8-13(12)18/h3-4,8,10H,5-7,9H2,1-2H3.
What are the key properties of (4-bromo-2-chlorophenyl)-[3-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
(4-bromo-2-chlorophenyl)-[3-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 397.70 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-chlorophenyl)-[3-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 119042130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).