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

C21H14ClN5O — CID 139347500

IUPAC3-[2-[7-(3-chlorobenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]ethynyl]benzonitrile
SMILESN#Cc1cccc(C#Cc2nnc3n2CCN(C(=O)c2cccc(Cl)c2)C3)c1
InChIInChI=1S/C21H14ClN5O/c22-18-6-2-5-17(12-18)21(28)26-9-10-27-19(24-25-20(27)14-26)8-7-15-3-1-4-16(11-15)13-23/h1-6,11-12H,9-10,14H2
InChIKeyHKGQDKJXFRWLQX-UHFFFAOYSA-N
MW387.83 g/mol
LogP2.86
Rot. Bonds1

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

3-[2-[7-(3-chlorobenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]ethynyl]benzonitrile (PubChem CID 139347500) has the molecular formula C21H14ClN5O and a molecular weight of 387.83 g/mol. Its IUPAC name is 3-[2-[7-(3-chlorobenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]ethynyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[7-(3-chlorobenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]ethynyl]benzonitrile
PubChem CID139347500
Molecular FormulaC21H14ClN5O
Molecular Weight387.83 g/mol
Exact Mass387.09
IUPAC Name3-[2-[7-(3-chlorobenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]ethynyl]benzonitrile
SMILESN#Cc1cccc(C#Cc2nnc3n2CCN(C(=O)c2cccc(Cl)c2)C3)c1
InChIInChI=1S/C21H14ClN5O/c22-18-6-2-5-17(12-18)21(28)26-9-10-27-19(24-25-20(27)14-26)8-7-15-3-1-4-16(11-15)13-23/h1-6,11-12H,9-10,14H2
InChIKeyHKGQDKJXFRWLQX-UHFFFAOYSA-N
XLogP2.86
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.83
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[9-(3-chlorobenzoyl)-1,9-diazabicyclo[5.4.0]undeca-2,5,6-trien-2-yl]ethynyl]benzonitrile
CID 153328640
tert-butyl 3-[2-(3-cyano-5-fluorophenyl)ethynyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate;(3-chlorophenyl)-[3-(2-phenylethynyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;ethyl 3-[2-(4-chloro-2-pyridinyl)ethynyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate;ethyl 3-[2-(3-cyano-5-fluorophenyl)ethynyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate;N-ethyl-N-methyl-3-[2-(3-methylphenyl)ethynyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
CID 160886840
tert-butyl 3-[2-(3-chlorophenyl)ethynyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate;3-[2-(3-chlorophenyl)ethynyl]-N,N-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide;(3-chlorophenyl)-[3-[2-(3-methylphenyl)ethynyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;[3-[2-(3-methylphenyl)ethynyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-morpholin-4-ylmethanone;piperidin-1-yl 3-[2-(3-methylphenyl)ethynyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 161422964
3-[2-(3-cyanophenyl)ethynyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylic acid
CID 139347460
1-(3-chlorobenzoyl)piperidine-4-carbonitrile
CID 39351559
3-[2-(4-chlorophenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]benzonitrile
CID 77089409
3-[2-[7-(4,5-dimethylfuran-2-carbonyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]ethynyl]benzonitrile
CID 139347521
3-[2-[7-(2,5-dimethylfuran-3-carbonyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]ethynyl]benzonitrile
CID 139347476
3-[2-[7-(2,5-dimethylfuran-3-carbonyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]ethynyl]benzonitrile
CID 139347473
(3-fluorophenyl)-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 53015177
3-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl)benzonitrile
CID 53145213
7-benzoyl-2-(3-chlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 134790600

Frequently Asked Questions

What is the IUPAC name of 3-[2-[7-(3-chlorobenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]ethynyl]benzonitrile?
The IUPAC name of 3-[2-[7-(3-chlorobenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]ethynyl]benzonitrile (CID 139347500) is 3-[2-[7-(3-chlorobenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]ethynyl]benzonitrile.
What is the SMILES notation for 3-[2-[7-(3-chlorobenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]ethynyl]benzonitrile?
The canonical SMILES for 3-[2-[7-(3-chlorobenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]ethynyl]benzonitrile is N#Cc1cccc(C#Cc2nnc3n2CCN(C(=O)c2cccc(Cl)c2)C3)c1.
What is the InChIKey of 3-[2-[7-(3-chlorobenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]ethynyl]benzonitrile?
The InChIKey is HKGQDKJXFRWLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN5O/c22-18-6-2-5-17(12-18)21(28)26-9-10-27-19(24-25-20(27)14-26)8-7-15-3-1-4-16(11-15)13-23/h1-6,11-12H,9-10,14H2.
What are the key properties of 3-[2-[7-(3-chlorobenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]ethynyl]benzonitrile?
3-[2-[7-(3-chlorobenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]ethynyl]benzonitrile has a molecular weight of 387.83 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[7-(3-chlorobenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]ethynyl]benzonitrile is sourced from PubChem (CID 139347500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).