N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(butylsulfonylamino)phenoxy]tetradecanamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octylsulfonylamino)phenoxy]acetamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]dodecanamide;7-chloro-3-(3-dodecylsulfonylpropyl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole

C134H207Cl4N21O13S3 — CID 91196621

IUPACN-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(butylsulfonylamino)phenoxy]tetradecanamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octylsulfonylamino)phenoxy]acetamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]dodecanamide;7-chloro-3-(3-dodecylsulfonylpropyl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole
SMILESCCCCCCCCCCC(Oc1ccc(Cc2ccc(OCc3ccccc3)cc2)cc1)C(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C(C)(C)C)[nH]n12.CCCCCCCCCCCCC(Oc1ccc(NS(=O)(=O)CCCC)cc1)C(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C(C)(C)C)[nH]n12.CCCCCCCCCCCCS(=O)(=O)CCCc1nnc2c(Cl)c(C)[nH]n12.CCCCCCCCS(=O)(=O)Nc1ccccc1OCC(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C(C)(C)C)[nH]n12
InChIInChI=1S/C46H62ClN5O3.C38H63ClN6O4S.C30H47ClN6O4S.C20H35ClN4O2S/c1-9-10-11-12-13-14-15-19-22-38(42(53)48-46(7,8)45(5,6)43-50-49-41-39(47)40(44(2,3)4)51-52(41)43)55-37-29-25-34(26-30-37)31-33-23-27-36(28-24-33)54-32-35-20-17-16-18-21-35;1-10-12-14-15-16-17-18-19-20-21-22-30(49-29-25-23-28(24-26-29)44-50(47,48)27-13-11-2)34(46)40-38(8,9)37(6,7)35-42-41-33-31(39)32(36(3,4)5)43-45(33)35;1-9-10-11-12-13-16-19-42(39,40)36-21-17-14-15-18-22(21)41-20-23(38)32-30(7,8)29(5,6)27-34-33-26-24(31)25(28(2,3)4)35-37(26)27;1-3-4-5-6-7-8-9-10-11-12-15-28(26,27)16-13-14-18-22-23-20-19(21)17(2)24-25(18)20/h16-18,20-21,23-30,38,51H,9-15,19,22,31-32H2,1-8H3,(H,48,53);23-26,30,43-44H,10-22,27H2,1-9H3,(H,40,46);14-15,17-18,35-36H,9-13,16,19-20H2,1-8H3,(H,32,38);24H,3-16H2,1-2H3
InChIKeyUYCXMQCORVMMBG-UHFFFAOYSA-N
MW2558.28 g/mol
LogP32.46
Rot. Bonds72

About N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(butylsulfonylamino)phenoxy]tetradecanamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octylsulfonylamino)phenoxy]acetamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]dodecanamide;7-chloro-3-(3-dodecylsulfonylpropyl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole

N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(butylsulfonylamino)phenoxy]tetradecanamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octylsulfonylamino)phenoxy]acetamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]dodecanamide;7-chloro-3-(3-dodecylsulfonylpropyl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole (PubChem CID 91196621) has the molecular formula C134H207Cl4N21O13S3 and a molecular weight of 2558.28 g/mol. Its IUPAC name is N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(butylsulfonylamino)phenoxy]tetradecanamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octylsulfonylamino)phenoxy]acetamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]dodecanamide;7-chloro-3-(3-dodecylsulfonylpropyl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole.

Molecular Properties

Compound NameN-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(butylsulfonylamino)phenoxy]tetradecanamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octylsulfonylamino)phenoxy]acetamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]dodecanamide;7-chloro-3-(3-dodecylsulfonylpropyl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole
PubChem CID91196621
Molecular FormulaC134H207Cl4N21O13S3
Molecular Weight2558.28 g/mol
Exact Mass2554.41
IUPAC NameN-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(butylsulfonylamino)phenoxy]tetradecanamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octylsulfonylamino)phenoxy]acetamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]dodecanamide;7-chloro-3-(3-dodecylsulfonylpropyl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole
SMILESCCCCCCCCCCC(Oc1ccc(Cc2ccc(OCc3ccccc3)cc2)cc1)C(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C(C)(C)C)[nH]n12.CCCCCCCCCCCCC(Oc1ccc(NS(=O)(=O)CCCC)cc1)C(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C(C)(C)C)[nH]n12.CCCCCCCCCCCCS(=O)(=O)CCCc1nnc2c(Cl)c(C)[nH]n12.CCCCCCCCS(=O)(=O)Nc1ccccc1OCC(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C(C)(C)C)[nH]n12
InChIInChI=1S/C46H62ClN5O3.C38H63ClN6O4S.C30H47ClN6O4S.C20H35ClN4O2S/c1-9-10-11-12-13-14-15-19-22-38(42(53)48-46(7,8)45(5,6)43-50-49-41-39(47)40(44(2,3)4)51-52(41)43)55-37-29-25-34(26-30-37)31-33-23-27-36(28-24-33)54-32-35-20-17-16-18-21-35;1-10-12-14-15-16-17-18-19-20-21-22-30(49-29-25-23-28(24-26-29)44-50(47,48)27-13-11-2)34(46)40-38(8,9)37(6,7)35-42-41-33-31(39)32(36(3,4)5)43-45(33)35;1-9-10-11-12-13-16-19-42(39,40)36-21-17-14-15-18-22(21)41-20-23(38)32-30(7,8)29(5,6)27-34-33-26-24(31)25(28(2,3)4)35-37(26)27;1-3-4-5-6-7-8-9-10-11-12-15-28(26,27)16-13-14-18-22-23-20-19(21)17(2)24-25(18)20/h16-18,20-21,23-30,38,51H,9-15,19,22,31-32H2,1-8H3,(H,48,53);23-26,30,43-44H,10-22,27H2,1-9H3,(H,40,46);14-15,17-18,35-36H,9-13,16,19-20H2,1-8H3,(H,32,38);24H,3-16H2,1-2H3
InChIKeyUYCXMQCORVMMBG-UHFFFAOYSA-N
XLogP32.46
TPSA434.62 Ų
H-Bond Donors9
H-Bond Acceptors25
Rotatable Bonds72
Heavy Atoms175
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002558.28
LogP ≤ 532.46
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(butylsulfonylamino)phenoxy]tetradecanamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octylsulfonylamino)phenoxy]acetamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]dodecanamide;7-chloro-3-(3-dodecylsulfonylpropyl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(butylsulfonylamino)phenoxy]tetradecanamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octylsulfonylamino)phenoxy]acetamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]dodecanamide;7-chloro-3-(3-dodecylsulfonylpropyl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole?
The IUPAC name of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(butylsulfonylamino)phenoxy]tetradecanamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octylsulfonylamino)phenoxy]acetamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]dodecanamide;7-chloro-3-(3-dodecylsulfonylpropyl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole (CID 91196621) is N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(butylsulfonylamino)phenoxy]tetradecanamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octylsulfonylamino)phenoxy]acetamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]dodecanamide;7-chloro-3-(3-dodecylsulfonylpropyl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole.
What is the SMILES notation for N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(butylsulfonylamino)phenoxy]tetradecanamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octylsulfonylamino)phenoxy]acetamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]dodecanamide;7-chloro-3-(3-dodecylsulfonylpropyl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole?
The canonical SMILES for N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(butylsulfonylamino)phenoxy]tetradecanamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octylsulfonylamino)phenoxy]acetamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]dodecanamide;7-chloro-3-(3-dodecylsulfonylpropyl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole is CCCCCCCCCCC(Oc1ccc(Cc2ccc(OCc3ccccc3)cc2)cc1)C(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C(C)(C)C)[nH]n12.CCCCCCCCCCCCC(Oc1ccc(NS(=O)(=O)CCCC)cc1)C(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C(C)(C)C)[nH]n12.CCCCCCCCCCCCS(=O)(=O)CCCc1nnc2c(Cl)c(C)[nH]n12.CCCCCCCCS(=O)(=O)Nc1ccccc1OCC(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C(C)(C)C)[nH]n12.
What is the InChIKey of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(butylsulfonylamino)phenoxy]tetradecanamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octylsulfonylamino)phenoxy]acetamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]dodecanamide;7-chloro-3-(3-dodecylsulfonylpropyl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole?
The InChIKey is UYCXMQCORVMMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H62ClN5O3.C38H63ClN6O4S.C30H47ClN6O4S.C20H35ClN4O2S/c1-9-10-11-12-13-14-15-19-22-38(42(53)48-46(7,8)45(5,6)43-50-49-41-39(47)40(44(2,3)4)51-52(41)43)55-37-29-25-34(26-30-37)31-33-23-27-36(28-24-33)54-32-35-20-17-16-18-21-35;1-10-12-14-15-16-17-18-19-20-21-22-30(49-29-25-23-28(24-26-29)44-50(47,48)27-13-11-2)34(46)40-38(8,9)37(6,7)35-42-41-33-31(39)32(36(3,4)5)43-45(33)35;1-9-10-11-12-13-16-19-42(39,40)36-21-17-14-15-18-22(21)41-20-23(38)32-30(7,8)29(5,6)27-34-33-26-24(31)25(28(2,3)4)35-37(26)27;1-3-4-5-6-7-8-9-10-11-12-15-28(26,27)16-13-14-18-22-23-20-19(21)17(2)24-25(18)20/h16-18,20-21,23-30,38,51H,9-15,19,22,31-32H2,1-8H3,(H,48,53);23-26,30,43-44H,10-22,27H2,1-9H3,(H,40,46);14-15,17-18,35-36H,9-13,16,19-20H2,1-8H3,(H,32,38);24H,3-16H2,1-2H3.
What are the key properties of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(butylsulfonylamino)phenoxy]tetradecanamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octylsulfonylamino)phenoxy]acetamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]dodecanamide;7-chloro-3-(3-dodecylsulfonylpropyl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole?
N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(butylsulfonylamino)phenoxy]tetradecanamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octylsulfonylamino)phenoxy]acetamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]dodecanamide;7-chloro-3-(3-dodecylsulfonylpropyl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole has a molecular weight of 2558.28 g/mol, XLogP of 32.46, 72 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(butylsulfonylamino)phenoxy]tetradecanamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octylsulfonylamino)phenoxy]acetamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]dodecanamide;7-chloro-3-(3-dodecylsulfonylpropyl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole is sourced from PubChem (CID 91196621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).