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

C13H13BrN4O — CID 110722406

IUPAC(2-bromophenyl)-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
SMILESCc1nnc2n1CCN(C(=O)c1ccccc1Br)C2
InChIInChI=1S/C13H13BrN4O/c1-9-15-16-12-8-17(6-7-18(9)12)13(19)10-4-2-3-5-11(10)14/h2-5H,6-8H2,1H3
InChIKeyJUQZQKFEPMSVMO-UHFFFAOYSA-N
MW321.18 g/mol
LogP2.01
Rot. Bonds1

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

(2-bromophenyl)-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone (PubChem CID 110722406) has the molecular formula C13H13BrN4O and a molecular weight of 321.18 g/mol. Its IUPAC name is (2-bromophenyl)-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone.

Molecular Properties

Compound Name(2-bromophenyl)-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
PubChem CID110722406
Molecular FormulaC13H13BrN4O
Molecular Weight321.18 g/mol
Exact Mass320.03
IUPAC Name(2-bromophenyl)-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
SMILESCc1nnc2n1CCN(C(=O)c1ccccc1Br)C2
InChIInChI=1S/C13H13BrN4O/c1-9-15-16-12-8-17(6-7-18(9)12)13(19)10-4-2-3-5-11(10)14/h2-5H,6-8H2,1H3
InChIKeyJUQZQKFEPMSVMO-UHFFFAOYSA-N
XLogP2.01
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.18
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-fluorophenyl)-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 53015177
4-methyl-3-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-1-(1-phenylethyl)pyridin-2-one
CID 172655218
2-(2-chlorophenyl)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone
CID 110722467
[4-(2-bromobenzoyl)piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 108534141
2,2-dimethyl-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one
CID 59440887
1-[4-(2-bromobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110817935
1-[4-(2-bromobenzoyl)piperazin-1-yl]propan-1-one
CID 52867615
N-(2-acetamidoethyl)-7-(2-methylbenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide
CID 71448450
(2-bromophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 17249489
(2-bromophenyl)-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone
CID 113075509
(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110722420
(2-bromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 1244172

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
The IUPAC name of (2-bromophenyl)-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone (CID 110722406) is (2-bromophenyl)-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone.
What is the SMILES notation for (2-bromophenyl)-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
The canonical SMILES for (2-bromophenyl)-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone is Cc1nnc2n1CCN(C(=O)c1ccccc1Br)C2.
What is the InChIKey of (2-bromophenyl)-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
The InChIKey is JUQZQKFEPMSVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O/c1-9-15-16-12-8-17(6-7-18(9)12)13(19)10-4-2-3-5-11(10)14/h2-5H,6-8H2,1H3.
What are the key properties of (2-bromophenyl)-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
(2-bromophenyl)-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone has a molecular weight of 321.18 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone is sourced from PubChem (CID 110722406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).