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

C94H96Cl3N23O8 — CID 161422964

About 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

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 (PubChem CID 161422964) has the molecular formula C94H96Cl3N23O8 and a molecular weight of 1782.31 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 161422964
• Molecular Formula: C94H96Cl3N23O8
• Molecular Weight: 1782.31 g/mol
• Exact Mass: 1779.69
• IUPAC Name: 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
• SMILES: CC(C)(C)OC(=O)N1CCn2c(C#Cc3cccc(Cl)c3)nnc2C1.CN(C)C(=O)N1CCn2c(C#Cc3cccc(Cl)c3)nnc2C1.Cc1cccc(C#Cc2nnc3n2CCN(C(=O)N2CCOCC2)C3)c1.Cc1cccc(C#Cc2nnc3n2CCN(C(=O)ON2CCCCC2)C3)c1.Cc1cccc(C#Cc2nnc3n2CCN(C(=O)c2cccc(Cl)c2)C3)c1
• InChI: InChI=1S/C21H17ClN4O.C20H23N5O2.C19H21N5O2.C18H19ClN4O2.C16H16ClN5O/c1-15-4-2-5-16(12-15)8-9-19-23-24-20-14-25(10-11-26(19)20)21(27)17-6-3-7-18(22)13-17;1-16-6-5-7-17(14-16)8-9-18-21-22-19-15-23(12-13-25(18)19)20(26)27-24-10-3-2-4-11-24;1-15-3-2-4-16(13-15)5-6-17-20-21-18-14-23(7-8-24(17)18)19(25)22-9-11-26-12-10-22;1-18(2,3)25-17(24)22-9-10-23-15(20-21-16(23)12-22)8-7-13-5-4-6-14(19)11-13;1-20(2)16(23)21-8-9-22-14(18-19-15(22)11-21)7-6-12-4-3-5-13(17)10-12/h2-7,12-13H,10-11,14H2,1H3;5-7,14H,2-4,10-13,15H2,1H3;2-4,13H,7-12,14H2,1H3;4-6,11H,9-10,12H2,1-3H3;3-5,10H,8-9,11H2,1-2H3
• InChIKey: VWZDQQMYRWFFIN-UHFFFAOYSA-N
• XLogP: 11.80
• TPSA: 292.51 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 2
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1782.31
LogP ≤ 5	11.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCn2c(C#Cc3cccc(Cl)c3)nnc2C1.CN(C)C(=O)N1CCn2c(C#Cc3cccc(Cl)c3)nnc2C1.Cc1cccc(C#Cc2nnc3n2CCN(C(=O)N2CCOCC2)C3)c1.Cc1cccc(C#Cc2nnc3n2CCN(C(=O)ON2CCCCC2)C3)c1.Cc1cccc(C#Cc2nnc3n2CCN(C(=O)c2cccc(Cl)c2)C3)c1.

What is the InChIKey of 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?

The InChIKey is VWZDQQMYRWFFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O.C20H23N5O2.C19H21N5O2.C18H19ClN4O2.C16H16ClN5O/c1-15-4-2-5-16(12-15)8-9-19-23-24-20-14-25(10-11-26(19)20)21(27)17-6-3-7-18(22)13-17;1-16-6-5-7-17(14-16)8-9-18-21-22-19-15-23(12-13-25(18)19)20(26)27-24-10-3-2-4-11-24;1-15-3-2-4-16(13-15)5-6-17-20-21-18-14-23(7-8-24(17)18)19(25)22-9-11-26-12-10-22;1-18(2,3)25-17(24)22-9-10-23-15(20-21-16(23)12-22)8-7-13-5-4-6-14(19)11-13;1-20(2)16(23)21-8-9-22-14(18-19-15(22)11-21)7-6-12-4-3-5-13(17)10-12/h2-7,12-13H,10-11,14H2,1H3;5-7,14H,2-4,10-13,15H2,1H3;2-4,13H,7-12,14H2,1H3;4-6,11H,9-10,12H2,1-3H3;3-5,10H,8-9,11H2,1-2H3.

What are the key properties of 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?

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 has a molecular weight of 1782.31 g/mol, XLogP of 11.80, 2 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 161422964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).