[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]propanoate;(2,5-dimethylphenyl) 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate;2-methoxy-N-[2-[6-methyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]benzamide

C64H72ClF3N16O10S2 — CID 91581831

About [2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]propanoate;(2,5-dimethylphenyl) 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate;2-methoxy-N-[2-[6-methyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]benzamide

[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]propanoate;(2,5-dimethylphenyl) 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate;2-methoxy-N-[2-[6-methyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]benzamide (PubChem CID 91581831) has the molecular formula C64H72ClF3N16O10S2 and a molecular weight of 1381.96 g/mol. Its IUPAC name is [2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]propanoate;(2,5-dimethylphenyl) 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate;2-methoxy-N-[2-[6-methyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]benzamide.

Molecular Properties

• Compound Name: [2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]propanoate;(2,5-dimethylphenyl) 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate;2-methoxy-N-[2-[6-methyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]benzamide
• PubChem CID: 91581831
• Molecular Formula: C64H72ClF3N16O10S2
• Molecular Weight: 1381.96 g/mol
• Exact Mass: 1380.47
• IUPAC Name: [2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]propanoate;(2,5-dimethylphenyl) 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate;2-methoxy-N-[2-[6-methyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]benzamide
• SMILES: COc1ccccc1C(=O)NCC(C)c1nc2c(Oc3ccc(C)cc3)c(C)[nH]n2n1.Cc1[nH]n2c(C(C)(C)COC(=O)C(C)Oc3ccc(N4CCS(=O)(=O)CC4)cc3)nnc2c1Cl.Cc1ccc(C)c(OS(=O)CCCc2nc3c(-n4cccn4)c(C(F)(F)F)[nH]n3n2)c1
• InChI: InChI=1S/C23H25N5O3.C22H28ClN5O5S.C19H19F3N6O2S/c1-14-9-11-17(12-10-14)31-20-16(3)26-28-22(20)25-21(27-28)15(2)13-24-23(29)18-7-5-6-8-19(18)30-4;1-14-18(23)19-24-25-21(28(19)26-14)22(3,4)13-32-20(29)15(2)33-17-7-5-16(6-8-17)27-9-11-34(30,31)12-10-27;1-12-6-7-13(2)14(11-12)30-31(29)10-3-5-15-24-18-16(27-9-4-8-23-27)17(19(20,21)22)26-28(18)25-15/h5-12,15,26H,13H2,1-4H3,(H,24,29);5-8,15,26H,9-13H2,1-4H3;4,6-9,11,26H,3,5,10H2,1-2H3
• InChIKey: RFTFENJLBVMIMQ-UHFFFAOYSA-N
• XLogP: 10.10
• TPSA: 302.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1381.96
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]propanoate;(2,5-dimethylphenyl) 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate;2-methoxy-N-[2-[6-methyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]benzamide?

The IUPAC name of [2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]propanoate;(2,5-dimethylphenyl) 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate;2-methoxy-N-[2-[6-methyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]benzamide (CID 91581831) is [2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]propanoate;(2,5-dimethylphenyl) 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate;2-methoxy-N-[2-[6-methyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]benzamide.

What is the SMILES notation for [2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]propanoate;(2,5-dimethylphenyl) 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate;2-methoxy-N-[2-[6-methyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]benzamide?

The canonical SMILES for [2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]propanoate;(2,5-dimethylphenyl) 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate;2-methoxy-N-[2-[6-methyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]benzamide is COc1ccccc1C(=O)NCC(C)c1nc2c(Oc3ccc(C)cc3)c(C)[nH]n2n1.Cc1[nH]n2c(C(C)(C)COC(=O)C(C)Oc3ccc(N4CCS(=O)(=O)CC4)cc3)nnc2c1Cl.Cc1ccc(C)c(OS(=O)CCCc2nc3c(-n4cccn4)c(C(F)(F)F)[nH]n3n2)c1.

What is the InChIKey of [2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]propanoate;(2,5-dimethylphenyl) 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate;2-methoxy-N-[2-[6-methyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]benzamide?

The InChIKey is RFTFENJLBVMIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3.C22H28ClN5O5S.C19H19F3N6O2S/c1-14-9-11-17(12-10-14)31-20-16(3)26-28-22(20)25-21(27-28)15(2)13-24-23(29)18-7-5-6-8-19(18)30-4;1-14-18(23)19-24-25-21(28(19)26-14)22(3,4)13-32-20(29)15(2)33-17-7-5-16(6-8-17)27-9-11-34(30,31)12-10-27;1-12-6-7-13(2)14(11-12)30-31(29)10-3-5-15-24-18-16(27-9-4-8-23-27)17(19(20,21)22)26-28(18)25-15/h5-12,15,26H,13H2,1-4H3,(H,24,29);5-8,15,26H,9-13H2,1-4H3;4,6-9,11,26H,3,5,10H2,1-2H3.

What are the key properties of [2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]propanoate;(2,5-dimethylphenyl) 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate;2-methoxy-N-[2-[6-methyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]benzamide?

[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]propanoate;(2,5-dimethylphenyl) 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate;2-methoxy-N-[2-[6-methyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]benzamide has a molecular weight of 1381.96 g/mol, XLogP of 10.10, 21 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]propanoate;(2,5-dimethylphenyl) 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate;2-methoxy-N-[2-[6-methyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]benzamide is sourced from PubChem (CID 91581831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).