N-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide;1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecan-2-yl N-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]carbamate;dodecyl 3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propane-1-sulfinate;methyl 4-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-oxobutanoate

C103H147Cl4N21O14S3 — CID 54320397

About N-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide;1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecan-2-yl N-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]carbamate;dodecyl 3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propane-1-sulfinate;methyl 4-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-oxobutanoate

N-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide;1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecan-2-yl N-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]carbamate;dodecyl 3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propane-1-sulfinate;methyl 4-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-oxobutanoate (PubChem CID 54320397) has the molecular formula C103H147Cl4N21O14S3 and a molecular weight of 2141.45 g/mol. Its IUPAC name is N-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide;1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecan-2-yl N-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]carbamate;dodecyl 3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propane-1-sulfinate;methyl 4-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-oxobutanoate.

Molecular Properties

• Compound Name: N-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide;1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecan-2-yl N-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]carbamate;dodecyl 3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propane-1-sulfinate;methyl 4-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-oxobutanoate
• PubChem CID: 54320397
• Molecular Formula: C103H147Cl4N21O14S3
• Molecular Weight: 2141.45 g/mol
• Exact Mass: 2137.94
• IUPAC Name: N-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide;1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecan-2-yl N-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]carbamate;dodecyl 3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propane-1-sulfinate;methyl 4-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-oxobutanoate
• SMILES: CCCCCCCCCCCCC(COc1ccc(N2CCS(=O)(=O)CC2)cc1)OC(=O)NCCc1nnc2c(Cl)c(C)[nH]n12.CCCCCCCCCCCCC(Oc1ccc(N2CCS(=O)(=O)CC2)cc1)C(=O)Nc1ccc(-c2nc3c(Cl)c(C)[nH]n3n2)cc1.CCCCCCCCCCCCOS(=O)CCCc1nc2c(Cl)c(C)[nH]n2n1.COC(=O)CCC(=O)Nc1ccc(-c2nc3c(Cl)c(C)[nH]n3n2)cc1
• InChI: InChI=1S/C35H47ClN6O4S.C32H49ClN6O5S.C20H35ClN4O2S.C16H16ClN5O3/c1-3-4-5-6-7-8-9-10-11-12-13-31(46-30-20-18-29(19-21-30)41-22-24-47(44,45)25-23-41)35(43)37-28-16-14-27(15-17-28)33-38-34-32(36)26(2)39-42(34)40-33;1-3-4-5-6-7-8-9-10-11-12-13-28(24-43-27-16-14-26(15-17-27)38-20-22-45(41,42)23-21-38)44-32(40)34-19-18-29-35-36-31-30(33)25(2)37-39(29)31;1-3-4-5-6-7-8-9-10-11-12-15-27-28(26)16-13-14-18-22-20-19(21)17(2)23-25(20)24-18;1-9-14(17)16-19-15(21-22(16)20-9)10-3-5-11(6-4-10)18-12(23)7-8-13(24)25-2/h14-21,31,39H,3-13,22-25H2,1-2H3,(H,37,43);14-17,28,37H,3-13,18-24H2,1-2H3,(H,34,40);23H,3-16H2,1-2H3;3-6,20H,7-8H2,1-2H3,(H,18,23)
• InChIKey: DGHXNWTWIRXHRX-UHFFFAOYSA-N
• XLogP: 22.03
• TPSA: 426.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 57
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2141.45
LogP ≤ 5	22.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

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 N-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide;1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecan-2-yl N-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]carbamate;dodecyl 3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propane-1-sulfinate;methyl 4-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-oxobutanoate?

The IUPAC name of N-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide;1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecan-2-yl N-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]carbamate;dodecyl 3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propane-1-sulfinate;methyl 4-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-oxobutanoate (CID 54320397) is N-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide;1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecan-2-yl N-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]carbamate;dodecyl 3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propane-1-sulfinate;methyl 4-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-oxobutanoate.

What is the SMILES notation for N-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide;1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecan-2-yl N-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]carbamate;dodecyl 3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propane-1-sulfinate;methyl 4-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-oxobutanoate?

The canonical SMILES for N-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide;1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecan-2-yl N-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]carbamate;dodecyl 3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propane-1-sulfinate;methyl 4-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-oxobutanoate is CCCCCCCCCCCCC(COc1ccc(N2CCS(=O)(=O)CC2)cc1)OC(=O)NCCc1nnc2c(Cl)c(C)[nH]n12.CCCCCCCCCCCCC(Oc1ccc(N2CCS(=O)(=O)CC2)cc1)C(=O)Nc1ccc(-c2nc3c(Cl)c(C)[nH]n3n2)cc1.CCCCCCCCCCCCOS(=O)CCCc1nc2c(Cl)c(C)[nH]n2n1.COC(=O)CCC(=O)Nc1ccc(-c2nc3c(Cl)c(C)[nH]n3n2)cc1.

What is the InChIKey of N-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide;1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecan-2-yl N-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]carbamate;dodecyl 3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propane-1-sulfinate;methyl 4-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-oxobutanoate?

The InChIKey is DGHXNWTWIRXHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47ClN6O4S.C32H49ClN6O5S.C20H35ClN4O2S.C16H16ClN5O3/c1-3-4-5-6-7-8-9-10-11-12-13-31(46-30-20-18-29(19-21-30)41-22-24-47(44,45)25-23-41)35(43)37-28-16-14-27(15-17-28)33-38-34-32(36)26(2)39-42(34)40-33;1-3-4-5-6-7-8-9-10-11-12-13-28(24-43-27-16-14-26(15-17-27)38-20-22-45(41,42)23-21-38)44-32(40)34-19-18-29-35-36-31-30(33)25(2)37-39(29)31;1-3-4-5-6-7-8-9-10-11-12-15-27-28(26)16-13-14-18-22-20-19(21)17(2)23-25(20)24-18;1-9-14(17)16-19-15(21-22(16)20-9)10-3-5-11(6-4-10)18-12(23)7-8-13(24)25-2/h14-21,31,39H,3-13,22-25H2,1-2H3,(H,37,43);14-17,28,37H,3-13,18-24H2,1-2H3,(H,34,40);23H,3-16H2,1-2H3;3-6,20H,7-8H2,1-2H3,(H,18,23).

What are the key properties of N-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide;1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecan-2-yl N-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]carbamate;dodecyl 3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propane-1-sulfinate;methyl 4-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-oxobutanoate?

N-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide;1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecan-2-yl N-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]carbamate;dodecyl 3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propane-1-sulfinate;methyl 4-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-oxobutanoate has a molecular weight of 2141.45 g/mol, XLogP of 22.03, 57 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide;1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecan-2-yl N-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]carbamate;dodecyl 3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propane-1-sulfinate;methyl 4-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-oxobutanoate is sourced from PubChem (CID 54320397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).