6-tert-butyl-7-chloro-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl methanesulfinate;[4-[1-[1-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propan-2-ylamino]-1-oxotetradecan-2-yl]oxyphenyl] 4-hydroxybenzenesulfinate;N-[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]tetradecanamide

C88H129Cl4N19O11S3 — CID 54093007

About 6-tert-butyl-7-chloro-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl methanesulfinate;[4-[1-[1-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propan-2-ylamino]-1-oxotetradecan-2-yl]oxyphenyl] 4-hydroxybenzenesulfinate;N-[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]tetradecanamide

6-tert-butyl-7-chloro-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl methanesulfinate;[4-[1-[1-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propan-2-ylamino]-1-oxotetradecan-2-yl]oxyphenyl] 4-hydroxybenzenesulfinate;N-[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]tetradecanamide (PubChem CID 54093007) has the molecular formula C88H129Cl4N19O11S3 and a molecular weight of 1867.13 g/mol. Its IUPAC name is 6-tert-butyl-7-chloro-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl methanesulfinate;[4-[1-[1-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propan-2-ylamino]-1-oxotetradecan-2-yl]oxyphenyl] 4-hydroxybenzenesulfinate;N-[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]tetradecanamide.

Molecular Properties

• Compound Name: 6-tert-butyl-7-chloro-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl methanesulfinate;[4-[1-[1-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propan-2-ylamino]-1-oxotetradecan-2-yl]oxyphenyl] 4-hydroxybenzenesulfinate;N-[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]tetradecanamide
• PubChem CID: 54093007
• Molecular Formula: C88H129Cl4N19O11S3
• Molecular Weight: 1867.13 g/mol
• Exact Mass: 1863.80
• IUPAC Name: 6-tert-butyl-7-chloro-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl methanesulfinate;[4-[1-[1-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propan-2-ylamino]-1-oxotetradecan-2-yl]oxyphenyl] 4-hydroxybenzenesulfinate;N-[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]tetradecanamide
• SMILES: CCCCCCCCCCCCC(Oc1ccc(N2CCS(=O)(=O)CC2)cc1)C(=O)NCC(C)(C)c1nnc2c(Cl)c(C)[nH]n12.CCCCCCCCCCCCC(Oc1ccc(OS(=O)c2ccc(O)cc2)cc1)C(=O)NC(C)Cc1nc2c(Cl)c(C)[nH]n2n1.CS(=O)OCCCc1nnc2c(Cl)c(C(C)(C)C)[nH]n12.Cc1nnc2c(Cl)c(C(C)(C)C)[nH]n12
• InChI: InChI=1S/C34H46ClN5O5S.C33H51ClN6O4S.C12H19ClN4O2S.C9H13ClN4/c1-4-5-6-7-8-9-10-11-12-13-14-30(34(42)36-24(2)23-31-37-33-32(35)25(3)38-40(33)39-31)44-27-17-19-28(20-18-27)45-46(43)29-21-15-26(41)16-22-29;1-5-6-7-8-9-10-11-12-13-14-15-28(44-27-18-16-26(17-19-27)39-20-22-45(42,43)23-21-39)31(41)35-24-33(3,4)32-37-36-30-29(34)25(2)38-40(30)32;1-12(2,3)10-9(13)11-15-14-8(17(11)16-10)6-5-7-19-20(4)18;1-5-11-12-8-6(10)7(9(2,3)4)13-14(5)8/h15-22,24,30,38,41H,4-14,23H2,1-3H3,(H,36,42);16-19,28,38H,5-15,20-24H2,1-4H3,(H,35,41);16H,5-7H2,1-4H3;13H,1-4H3
• InChIKey: DZGNIIROLVFZSN-UHFFFAOYSA-N
• XLogP: 18.61
• TPSA: 370.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 43
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1867.13
LogP ≤ 5	18.61
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-7-chloro-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl methanesulfinate;[4-[1-[1-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propan-2-ylamino]-1-oxotetradecan-2-yl]oxyphenyl] 4-hydroxybenzenesulfinate;N-[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]tetradecanamide?

The IUPAC name of 6-tert-butyl-7-chloro-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl methanesulfinate;[4-[1-[1-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propan-2-ylamino]-1-oxotetradecan-2-yl]oxyphenyl] 4-hydroxybenzenesulfinate;N-[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]tetradecanamide (CID 54093007) is 6-tert-butyl-7-chloro-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl methanesulfinate;[4-[1-[1-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propan-2-ylamino]-1-oxotetradecan-2-yl]oxyphenyl] 4-hydroxybenzenesulfinate;N-[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]tetradecanamide.

What is the SMILES notation for 6-tert-butyl-7-chloro-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl methanesulfinate;[4-[1-[1-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propan-2-ylamino]-1-oxotetradecan-2-yl]oxyphenyl] 4-hydroxybenzenesulfinate;N-[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]tetradecanamide?

The canonical SMILES for 6-tert-butyl-7-chloro-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl methanesulfinate;[4-[1-[1-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propan-2-ylamino]-1-oxotetradecan-2-yl]oxyphenyl] 4-hydroxybenzenesulfinate;N-[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]tetradecanamide is CCCCCCCCCCCCC(Oc1ccc(N2CCS(=O)(=O)CC2)cc1)C(=O)NCC(C)(C)c1nnc2c(Cl)c(C)[nH]n12.CCCCCCCCCCCCC(Oc1ccc(OS(=O)c2ccc(O)cc2)cc1)C(=O)NC(C)Cc1nc2c(Cl)c(C)[nH]n2n1.CS(=O)OCCCc1nnc2c(Cl)c(C(C)(C)C)[nH]n12.Cc1nnc2c(Cl)c(C(C)(C)C)[nH]n12.

What is the InChIKey of 6-tert-butyl-7-chloro-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl methanesulfinate;[4-[1-[1-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propan-2-ylamino]-1-oxotetradecan-2-yl]oxyphenyl] 4-hydroxybenzenesulfinate;N-[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]tetradecanamide?

The InChIKey is DZGNIIROLVFZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46ClN5O5S.C33H51ClN6O4S.C12H19ClN4O2S.C9H13ClN4/c1-4-5-6-7-8-9-10-11-12-13-14-30(34(42)36-24(2)23-31-37-33-32(35)25(3)38-40(33)39-31)44-27-17-19-28(20-18-27)45-46(43)29-21-15-26(41)16-22-29;1-5-6-7-8-9-10-11-12-13-14-15-28(44-27-18-16-26(17-19-27)39-20-22-45(42,43)23-21-39)31(41)35-24-33(3,4)32-37-36-30-29(34)25(2)38-40(30)32;1-12(2,3)10-9(13)11-15-14-8(17(11)16-10)6-5-7-19-20(4)18;1-5-11-12-8-6(10)7(9(2,3)4)13-14(5)8/h15-22,24,30,38,41H,4-14,23H2,1-3H3,(H,36,42);16-19,28,38H,5-15,20-24H2,1-4H3,(H,35,41);16H,5-7H2,1-4H3;13H,1-4H3.

What are the key properties of 6-tert-butyl-7-chloro-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl methanesulfinate;[4-[1-[1-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propan-2-ylamino]-1-oxotetradecan-2-yl]oxyphenyl] 4-hydroxybenzenesulfinate;N-[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]tetradecanamide?

6-tert-butyl-7-chloro-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl methanesulfinate;[4-[1-[1-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propan-2-ylamino]-1-oxotetradecan-2-yl]oxyphenyl] 4-hydroxybenzenesulfinate;N-[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]tetradecanamide has a molecular weight of 1867.13 g/mol, XLogP of 18.61, 43 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-7-chloro-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl methanesulfinate;[4-[1-[1-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propan-2-ylamino]-1-oxotetradecan-2-yl]oxyphenyl] 4-hydroxybenzenesulfinate;N-[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]tetradecanamide is sourced from PubChem (CID 54093007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).