7-chloro-6-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole;7-chloro-6-methyl-3-pentyl-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)octanamide;N-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide

C78H108Cl4N18O6S — CID 91365113

About 7-chloro-6-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole;7-chloro-6-methyl-3-pentyl-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)octanamide;N-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide

7-chloro-6-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole;7-chloro-6-methyl-3-pentyl-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)octanamide;N-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide (PubChem CID 91365113) has the molecular formula C78H108Cl4N18O6S and a molecular weight of 1567.72 g/mol. Its IUPAC name is 7-chloro-6-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole;7-chloro-6-methyl-3-pentyl-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)octanamide;N-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide.

Molecular Properties

• Compound Name: 7-chloro-6-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole;7-chloro-6-methyl-3-pentyl-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)octanamide;N-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide
• PubChem CID: 91365113
• Molecular Formula: C78H108Cl4N18O6S
• Molecular Weight: 1567.72 g/mol
• Exact Mass: 1564.72
• IUPAC Name: 7-chloro-6-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole;7-chloro-6-methyl-3-pentyl-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)octanamide;N-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide
• SMILES: CCCCCCC(Oc1ccc(C)cc1C)C(=O)NCC(C)c1nc2c(Cl)c(C)[nH]n2n1.CCCCCCCCCCCCC(Oc1ccc(N2CCS(=O)(=O)CC2)cc1)C(=O)NCCc1nnc2c(Cl)c(C)[nH]n12.CCCCCc1nnc2c(Cl)c(C)[nH]n12.Cc1ccc(-c2nc3c(Cl)c(C)cn3[nH]2)cc1
• InChI: InChI=1S/C31H47ClN6O4S.C24H34ClN5O2.C13H12ClN3.C10H15ClN4/c1-3-4-5-6-7-8-9-10-11-12-13-27(31(39)33-19-18-28-34-35-30-29(32)24(2)36-38(28)30)42-26-16-14-25(15-17-26)37-20-22-43(40,41)23-21-37;1-6-7-8-9-10-20(32-19-12-11-15(2)13-16(19)3)24(31)26-14-17(4)22-27-23-21(25)18(5)28-30(23)29-22;1-8-3-5-10(6-4-8)12-15-13-11(14)9(2)7-17(13)16-12;1-3-4-5-6-8-12-13-10-9(11)7(2)14-15(8)10/h14-17,27,36H,3-13,18-23H2,1-2H3,(H,33,39);11-13,17,20,28H,6-10,14H2,1-5H3,(H,26,31);3-7H,1-2H3,(H,15,16);14H,3-6H2,1-2H3
• InChIKey: LJIBPPBPDXZDCM-UHFFFAOYSA-N
• XLogP: 17.30
• TPSA: 285.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 34
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1567.72
LogP ≤ 5	17.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

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 7-chloro-6-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole;7-chloro-6-methyl-3-pentyl-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)octanamide;N-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide?

The IUPAC name of 7-chloro-6-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole;7-chloro-6-methyl-3-pentyl-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)octanamide;N-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide (CID 91365113) is 7-chloro-6-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole;7-chloro-6-methyl-3-pentyl-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)octanamide;N-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide.

What is the SMILES notation for 7-chloro-6-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole;7-chloro-6-methyl-3-pentyl-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)octanamide;N-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide?

The canonical SMILES for 7-chloro-6-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole;7-chloro-6-methyl-3-pentyl-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)octanamide;N-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide is CCCCCCC(Oc1ccc(C)cc1C)C(=O)NCC(C)c1nc2c(Cl)c(C)[nH]n2n1.CCCCCCCCCCCCC(Oc1ccc(N2CCS(=O)(=O)CC2)cc1)C(=O)NCCc1nnc2c(Cl)c(C)[nH]n12.CCCCCc1nnc2c(Cl)c(C)[nH]n12.Cc1ccc(-c2nc3c(Cl)c(C)cn3[nH]2)cc1.

What is the InChIKey of 7-chloro-6-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole;7-chloro-6-methyl-3-pentyl-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)octanamide;N-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide?

The InChIKey is LJIBPPBPDXZDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47ClN6O4S.C24H34ClN5O2.C13H12ClN3.C10H15ClN4/c1-3-4-5-6-7-8-9-10-11-12-13-27(31(39)33-19-18-28-34-35-30-29(32)24(2)36-38(28)30)42-26-16-14-25(15-17-26)37-20-22-43(40,41)23-21-37;1-6-7-8-9-10-20(32-19-12-11-15(2)13-16(19)3)24(31)26-14-17(4)22-27-23-21(25)18(5)28-30(23)29-22;1-8-3-5-10(6-4-8)12-15-13-11(14)9(2)7-17(13)16-12;1-3-4-5-6-8-12-13-10-9(11)7(2)14-15(8)10/h14-17,27,36H,3-13,18-23H2,1-2H3,(H,33,39);11-13,17,20,28H,6-10,14H2,1-5H3,(H,26,31);3-7H,1-2H3,(H,15,16);14H,3-6H2,1-2H3.

What are the key properties of 7-chloro-6-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole;7-chloro-6-methyl-3-pentyl-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)octanamide;N-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide?

7-chloro-6-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole;7-chloro-6-methyl-3-pentyl-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)octanamide;N-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide has a molecular weight of 1567.72 g/mol, XLogP of 17.30, 34 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-6-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole;7-chloro-6-methyl-3-pentyl-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)octanamide;N-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide is sourced from PubChem (CID 91365113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).