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

C12H11ClN4O — CID 114844378

IUPAC4-chloro-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzaldehyde
SMILESO=Cc1ccc(Cl)cc1N1CCn2cnnc2C1
InChIInChI=1S/C12H11ClN4O/c13-10-2-1-9(7-18)11(5-10)16-3-4-17-8-14-15-12(17)6-16/h1-2,5,7-8H,3-4,6H2
InChIKeyQVZFDKKWWBPFML-UHFFFAOYSA-N
MW262.70 g/mol
LogP1.76
Rot. Bonds2

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

4-chloro-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzaldehyde (PubChem CID 114844378) has the molecular formula C12H11ClN4O and a molecular weight of 262.70 g/mol. Its IUPAC name is 4-chloro-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzaldehyde.

Molecular Properties

Compound Name4-chloro-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzaldehyde
PubChem CID114844378
Molecular FormulaC12H11ClN4O
Molecular Weight262.70 g/mol
Exact Mass262.06
IUPAC Name4-chloro-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzaldehyde
SMILESO=Cc1ccc(Cl)cc1N1CCn2cnnc2C1
InChIInChI=1S/C12H11ClN4O/c13-10-2-1-9(7-18)11(5-10)16-3-4-17-8-14-15-12(17)6-16/h1-2,5,7-8H,3-4,6H2
InChIKeyQVZFDKKWWBPFML-UHFFFAOYSA-N
XLogP1.76
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.70
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyrimidine-5-carbaldehyde
CID 66367757
4-chloro-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzaldehyde
CID 114843862
1-[3-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]ethanol
CID 64577247
4-chloro-2-(1,4-oxazepan-4-yl)benzaldehyde
CID 114844265
2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-methylbenzoic acid
CID 64575249
4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorobenzonitrile
CID 64577336
2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-6-fluorobenzoic acid
CID 79512322
4-amino-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-N-methylbenzenesulfonamide
CID 82902449
2-(chloromethyl)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)quinoline
CID 64579412
4-chloro-2-(4-propylpiperazin-1-yl)benzaldehyde
CID 114843885
4-chloro-2-(3-hydroxyazetidin-1-yl)benzaldehyde
CID 130906304
4-chloro-2-(3,4-dimethylpyrrolidin-1-yl)benzaldehyde
CID 114844419

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzaldehyde?
The IUPAC name of 4-chloro-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzaldehyde (CID 114844378) is 4-chloro-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzaldehyde.
What is the SMILES notation for 4-chloro-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzaldehyde?
The canonical SMILES for 4-chloro-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzaldehyde is O=Cc1ccc(Cl)cc1N1CCn2cnnc2C1.
What is the InChIKey of 4-chloro-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzaldehyde?
The InChIKey is QVZFDKKWWBPFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O/c13-10-2-1-9(7-18)11(5-10)16-3-4-17-8-14-15-12(17)6-16/h1-2,5,7-8H,3-4,6H2.
What are the key properties of 4-chloro-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzaldehyde?
4-chloro-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzaldehyde has a molecular weight of 262.70 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzaldehyde is sourced from PubChem (CID 114844378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).