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

C12H13BrN6 — CID 114904625

IUPAC4-bromo-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Br)cc1N1CCn2cnnc2C1
InChIInChI=1S/C12H13BrN6/c13-8-1-2-9(12(14)15)10(5-8)18-3-4-19-7-16-17-11(19)6-18/h1-2,5,7H,3-4,6H2,(H3,14,15)
InChIKeyHJTAGBVMQPHQGG-UHFFFAOYSA-N
MW321.18 g/mol
LogP1.34
Rot. Bonds2

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

4-bromo-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzenecarboximidamide (PubChem CID 114904625) has the molecular formula C12H13BrN6 and a molecular weight of 321.18 g/mol. Its IUPAC name is 4-bromo-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzenecarboximidamide.

Molecular Properties

Compound Name4-bromo-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzenecarboximidamide
PubChem CID114904625
Molecular FormulaC12H13BrN6
Molecular Weight321.18 g/mol
Exact Mass320.04
IUPAC Name4-bromo-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Br)cc1N1CCn2cnnc2C1
InChIInChI=1S/C12H13BrN6/c13-8-1-2-9(12(14)15)10(5-8)18-3-4-19-7-16-17-11(19)6-18/h1-2,5,7H,3-4,6H2,(H3,14,15)
InChIKeyHJTAGBVMQPHQGG-UHFFFAOYSA-N
XLogP1.34
TPSA83.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.18
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-bromo-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-piperidin-1-ylbenzenecarboximidamide
CID 114904395
4-bromo-2-(4-cyclopropylpiperazin-1-yl)benzenecarboximidamide
CID 114904485
2-(8-azaspiro[4.5]decan-8-yl)-4-bromobenzenecarboximidamide
CID 114904588
4-bromo-2-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide
CID 103496258
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-bromobenzenecarboximidamide
CID 114904670
4-bromo-2-(2,6-dimethylmorpholin-4-yl)benzenecarboximidamide
CID 114904376
2-bromo-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzoic acid
CID 114888283
2-bromo-4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-fluorobenzenecarboximidamide
CID 107536481
5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-dimethylpyrazole-4-carboximidamide
CID 64576688
4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzenecarboximidamide
CID 107455465
2-amino-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzoic acid
CID 64576637
4-bromo-2-(3,5-dimethylpyrazol-1-yl)benzenecarboximidamide
CID 114904706

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzenecarboximidamide?
The IUPAC name of 4-bromo-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzenecarboximidamide (CID 114904625) is 4-bromo-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzenecarboximidamide.
What is the SMILES notation for 4-bromo-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzenecarboximidamide?
The canonical SMILES for 4-bromo-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(Br)cc1N1CCn2cnnc2C1.
What is the InChIKey of 4-bromo-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzenecarboximidamide?
The InChIKey is HJTAGBVMQPHQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN6/c13-8-1-2-9(12(14)15)10(5-8)18-3-4-19-7-16-17-11(19)6-18/h1-2,5,7H,3-4,6H2,(H3,14,15).
What are the key properties of 4-bromo-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzenecarboximidamide?
4-bromo-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzenecarboximidamide has a molecular weight of 321.18 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzenecarboximidamide is sourced from PubChem (CID 114904625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).