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

C89H82Cl2F2N24O8 — CID 160886840

About 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

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 (PubChem CID 160886840) has the molecular formula C89H82Cl2F2N24O8 and a molecular weight of 1724.70 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 160886840
• Molecular Formula: C89H82Cl2F2N24O8
• Molecular Weight: 1724.70 g/mol
• Exact Mass: 1722.61
• IUPAC Name: 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
• SMILES: CC(C)(C)OC(=O)N1CCn2c(C#Cc3cc(F)cc(C#N)c3)nnc2C1.CCN(C)C(=O)N1CCn2c(C#Cc3cccc(C)c3)nnc2C1.CCOC(=O)N1CCn2c(C#Cc3cc(Cl)ccn3)nnc2C1.CCOC(=O)N1CCn2c(C#Cc3cc(F)cc(C#N)c3)nnc2C1.O=C(c1cccc(Cl)c1)N1CCn2c(C#Cc3ccccc3)nnc2C1
• InChI: InChI=1S/C20H15ClN4O.C19H18FN5O2.C18H21N5O.C17H14FN5O2.C15H14ClN5O2/c21-17-8-4-7-16(13-17)20(26)24-11-12-25-18(22-23-19(25)14-24)10-9-15-5-2-1-3-6-15;1-19(2,3)27-18(26)24-6-7-25-16(22-23-17(25)12-24)5-4-13-8-14(11-21)10-15(20)9-13;1-4-21(3)18(24)22-10-11-23-16(19-20-17(23)13-22)9-8-15-7-5-6-14(2)12-15;1-2-25-17(24)22-5-6-23-15(20-21-16(23)11-22)4-3-12-7-13(10-19)9-14(18)8-12;1-2-23-15(22)20-7-8-21-13(18-19-14(21)10-20)4-3-12-9-11(16)5-6-17-12/h1-8,13H,11-12,14H2;8-10H,6-7,12H2,1-3H3;5-7,12H,4,10-11,13H2,1-3H3;7-9H,2,5-6,11H2,1H3;5-6,9H,2,7-8,10H2,1H3
• InChIKey: SNTDCMRVLYVESG-UHFFFAOYSA-N
• XLogP: 10.66
• TPSA: 346.50 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 4
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1724.70
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCn2c(C#Cc3cc(F)cc(C#N)c3)nnc2C1.CCN(C)C(=O)N1CCn2c(C#Cc3cccc(C)c3)nnc2C1.CCOC(=O)N1CCn2c(C#Cc3cc(Cl)ccn3)nnc2C1.CCOC(=O)N1CCn2c(C#Cc3cc(F)cc(C#N)c3)nnc2C1.O=C(c1cccc(Cl)c1)N1CCn2c(C#Cc3ccccc3)nnc2C1.

What is the InChIKey of 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?

The InChIKey is SNTDCMRVLYVESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O.C19H18FN5O2.C18H21N5O.C17H14FN5O2.C15H14ClN5O2/c21-17-8-4-7-16(13-17)20(26)24-11-12-25-18(22-23-19(25)14-24)10-9-15-5-2-1-3-6-15;1-19(2,3)27-18(26)24-6-7-25-16(22-23-17(25)12-24)5-4-13-8-14(11-21)10-15(20)9-13;1-4-21(3)18(24)22-10-11-23-16(19-20-17(23)13-22)9-8-15-7-5-6-14(2)12-15;1-2-25-17(24)22-5-6-23-15(20-21-16(23)11-22)4-3-12-7-13(10-19)9-14(18)8-12;1-2-23-15(22)20-7-8-21-13(18-19-14(21)10-20)4-3-12-9-11(16)5-6-17-12/h1-8,13H,11-12,14H2;8-10H,6-7,12H2,1-3H3;5-7,12H,4,10-11,13H2,1-3H3;7-9H,2,5-6,11H2,1H3;5-6,9H,2,7-8,10H2,1H3.

What are the key properties of 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?

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 has a molecular weight of 1724.70 g/mol, XLogP of 10.66, 4 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 160886840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).