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

C13H13BrN4O — CID 103854269

IUPAC(2-bromo-3-methylphenyl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
SMILESCc1cccc(C(=O)N2CCn3cnnc3C2)c1Br
InChIInChI=1S/C13H13BrN4O/c1-9-3-2-4-10(12(9)14)13(19)17-5-6-18-8-15-16-11(18)7-17/h2-4,8H,5-7H2,1H3
InChIKeyBAZNGXICDGMCJO-UHFFFAOYSA-N
MW321.18 g/mol
LogP2.01
Rot. Bonds1

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

(2-bromo-3-methylphenyl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone (PubChem CID 103854269) has the molecular formula C13H13BrN4O and a molecular weight of 321.18 g/mol. Its IUPAC name is (2-bromo-3-methylphenyl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone.

Molecular Properties

Compound Name(2-bromo-3-methylphenyl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
PubChem CID103854269
Molecular FormulaC13H13BrN4O
Molecular Weight321.18 g/mol
Exact Mass320.03
IUPAC Name(2-bromo-3-methylphenyl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
SMILESCc1cccc(C(=O)N2CCn3cnnc3C2)c1Br
InChIInChI=1S/C13H13BrN4O/c1-9-3-2-4-10(12(9)14)13(19)17-5-6-18-8-15-16-11(18)7-17/h2-4,8H,5-7H2,1H3
InChIKeyBAZNGXICDGMCJO-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

aziridin-1-yl-(2-bromo-3-methylphenyl)methanone
CID 131089589
6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-(2-sulfanylphenyl)methanone
CID 107030887
6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-(2,3-dimethoxyphenyl)methanone
CID 53193587
6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-(2-hydroxy-4-methylphenyl)methanone
CID 63586995
(2-amino-3-pyridinyl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 64574910
6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[2-(ethylamino)phenyl]methanone
CID 64575650
(3-chloro-2-nitrophenyl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 79831549
(2-amino-5-hydroxyphenyl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 107075438
6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-(2-hydrazinyl-5-methylphenyl)methanone
CID 64574914
azepan-1-yl-(2-bromo-3-methylphenyl)methanone
CID 103852629
(2-amino-5-bromo-3-pyridinyl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 64574911
1-[5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
CID 166420189

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-methylphenyl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
The IUPAC name of (2-bromo-3-methylphenyl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone (CID 103854269) is (2-bromo-3-methylphenyl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone.
What is the SMILES notation for (2-bromo-3-methylphenyl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
The canonical SMILES for (2-bromo-3-methylphenyl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone is Cc1cccc(C(=O)N2CCn3cnnc3C2)c1Br.
What is the InChIKey of (2-bromo-3-methylphenyl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
The InChIKey is BAZNGXICDGMCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O/c1-9-3-2-4-10(12(9)14)13(19)17-5-6-18-8-15-16-11(18)7-17/h2-4,8H,5-7H2,1H3.
What are the key properties of (2-bromo-3-methylphenyl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
(2-bromo-3-methylphenyl)-(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-bromo-3-methylphenyl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone is sourced from PubChem (CID 103854269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).