2-[3-[4-(2-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile;N-[5-[1-[1-cyclopropylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide;N-[5-[1-[1-ethylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide;N-[5-[1-[3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[1-[3-(isocyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide

C89H91F3N44O12S4 — CID 158727190

About 2-[3-[4-(2-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile;N-[5-[1-[1-cyclopropylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide;N-[5-[1-[1-ethylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide;N-[5-[1-[3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[1-[3-(isocyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide

2-[3-[4-(2-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile;N-[5-[1-[1-cyclopropylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide;N-[5-[1-[1-ethylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide;N-[5-[1-[3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[1-[3-(isocyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide (PubChem CID 158727190) has the molecular formula C89H91F3N44O12S4 and a molecular weight of 2154.26 g/mol. Its IUPAC name is 2-[3-[4-(2-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile;N-[5-[1-[1-cyclopropylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide;N-[5-[1-[1-ethylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide;N-[5-[1-[3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[1-[3-(isocyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: 2-[3-[4-(2-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile;N-[5-[1-[1-cyclopropylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide;N-[5-[1-[1-ethylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide;N-[5-[1-[3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[1-[3-(isocyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide
• PubChem CID: 158727190
• Molecular Formula: C89H91F3N44O12S4
• Molecular Weight: 2154.26 g/mol
• Exact Mass: 2152.67
• IUPAC Name: 2-[3-[4-(2-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile;N-[5-[1-[1-cyclopropylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide;N-[5-[1-[1-ethylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide;N-[5-[1-[3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[1-[3-(isocyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide
• SMILES: CS(=O)(=O)N1CC(CC#N)(n2cc(-c3nccc4nc(N)nn34)cn2)C1.[C-]#[N+]CC1(n2cc(-c3cccc4nc(NC(=O)C5CC5)nn34)cn2)CNC1.[C-]#[N+]CC1(n2cc(-c3nccc4nc(NC(=O)C5CC5)nn34)cn2)CN(S(=O)(=O)C(F)(F)F)C1.[C-]#[N+]CC1(n2cc(-c3nccc4nc(NC(=O)C5CC5)nn34)cn2)CN(S(=O)(=O)C2CC2)C1.[C-]#[N+]CC1(n2cc(-c3nccc4nc(NC(=O)C5CC5)nn34)cn2)CN(S(=O)(=O)CC)C1
• InChI: InChI=1S/C20H21N9O3S.C19H21N9O3S.C18H16F3N9O3S.C18H18N8O.C14H15N9O2S/c1-21-10-20(11-27(12-20)33(31,32)15-4-5-15)28-9-14(8-23-28)17-22-7-6-16-24-19(26-29(16)17)25-18(30)13-2-3-13;1-3-32(30,31)26-11-19(12-26,10-20-2)27-9-14(8-22-27)16-21-7-6-15-23-18(25-28(15)16)24-17(29)13-4-5-13;1-22-8-17(9-28(10-17)34(32,33)18(19,20)21)29-7-12(6-24-29)14-23-5-4-13-25-16(27-30(13)14)26-15(31)11-2-3-11;1-19-9-18(10-20-11-18)25-8-13(7-21-25)14-3-2-4-15-22-17(24-26(14)15)23-16(27)12-5-6-12;1-26(24,25)21-8-14(9-21,3-4-15)22-7-10(6-18-22)12-17-5-2-11-19-13(16)20-23(11)12/h6-9,13,15H,2-5,10-12H2,(H,25,26,30);6-9,13H,3-5,10-12H2,1H3,(H,24,25,29);4-7,11H,2-3,8-10H2,(H,26,27,31);2-4,7-8,12,20H,5-6,9-11H2,(H,23,24,27);2,5-7H,3,8-9H2,1H3,(H2,16,20)
• InChIKey: IKQPYXWSJWRTLU-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 636.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 44
• Rotatable Bonds: 29
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2154.26
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile;N-[5-[1-[1-cyclopropylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide;N-[5-[1-[1-ethylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide;N-[5-[1-[3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[1-[3-(isocyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide?

The IUPAC name of 2-[3-[4-(2-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile;N-[5-[1-[1-cyclopropylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide;N-[5-[1-[1-ethylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide;N-[5-[1-[3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[1-[3-(isocyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide (CID 158727190) is 2-[3-[4-(2-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile;N-[5-[1-[1-cyclopropylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide;N-[5-[1-[1-ethylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide;N-[5-[1-[3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[1-[3-(isocyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide.

What is the SMILES notation for 2-[3-[4-(2-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile;N-[5-[1-[1-cyclopropylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide;N-[5-[1-[1-ethylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide;N-[5-[1-[3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[1-[3-(isocyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide?

The canonical SMILES for 2-[3-[4-(2-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile;N-[5-[1-[1-cyclopropylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide;N-[5-[1-[1-ethylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide;N-[5-[1-[3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[1-[3-(isocyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide is CS(=O)(=O)N1CC(CC#N)(n2cc(-c3nccc4nc(N)nn34)cn2)C1.[C-]#[N+]CC1(n2cc(-c3cccc4nc(NC(=O)C5CC5)nn34)cn2)CNC1.[C-]#[N+]CC1(n2cc(-c3nccc4nc(NC(=O)C5CC5)nn34)cn2)CN(S(=O)(=O)C(F)(F)F)C1.[C-]#[N+]CC1(n2cc(-c3nccc4nc(NC(=O)C5CC5)nn34)cn2)CN(S(=O)(=O)C2CC2)C1.[C-]#[N+]CC1(n2cc(-c3nccc4nc(NC(=O)C5CC5)nn34)cn2)CN(S(=O)(=O)CC)C1.

What is the InChIKey of 2-[3-[4-(2-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile;N-[5-[1-[1-cyclopropylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide;N-[5-[1-[1-ethylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide;N-[5-[1-[3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[1-[3-(isocyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide?

The InChIKey is IKQPYXWSJWRTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N9O3S.C19H21N9O3S.C18H16F3N9O3S.C18H18N8O.C14H15N9O2S/c1-21-10-20(11-27(12-20)33(31,32)15-4-5-15)28-9-14(8-23-28)17-22-7-6-16-24-19(26-29(16)17)25-18(30)13-2-3-13;1-3-32(30,31)26-11-19(12-26,10-20-2)27-9-14(8-22-27)16-21-7-6-15-23-18(25-28(15)16)24-17(29)13-4-5-13;1-22-8-17(9-28(10-17)34(32,33)18(19,20)21)29-7-12(6-24-29)14-23-5-4-13-25-16(27-30(13)14)26-15(31)11-2-3-11;1-19-9-18(10-20-11-18)25-8-13(7-21-25)14-3-2-4-15-22-17(24-26(14)15)23-16(27)12-5-6-12;1-26(24,25)21-8-14(9-21,3-4-15)22-7-10(6-18-22)12-17-5-2-11-19-13(16)20-23(11)12/h6-9,13,15H,2-5,10-12H2,(H,25,26,30);6-9,13H,3-5,10-12H2,1H3,(H,24,25,29);4-7,11H,2-3,8-10H2,(H,26,27,31);2-4,7-8,12,20H,5-6,9-11H2,(H,23,24,27);2,5-7H,3,8-9H2,1H3,(H2,16,20).

What are the key properties of 2-[3-[4-(2-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile;N-[5-[1-[1-cyclopropylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide;N-[5-[1-[1-ethylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide;N-[5-[1-[3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[1-[3-(isocyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide?

2-[3-[4-(2-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile;N-[5-[1-[1-cyclopropylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide;N-[5-[1-[1-ethylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide;N-[5-[1-[3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[1-[3-(isocyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide has a molecular weight of 2154.26 g/mol, XLogP of 3.10, 29 rotatable bonds, 6 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(2-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile;N-[5-[1-[1-cyclopropylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide;N-[5-[1-[1-ethylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide;N-[5-[1-[3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[1-[3-(isocyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 158727190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).