6-tert-butyl-2-[1-[(5-tert-butyl-2-methylphenoxy)sulfinylamino]-2-methylpropan-2-yl]-7-(2,5-dichloro-4-methylphenyl)iminopyrazolo[1,5-b][1,2,4]triazole;4-[4-[[6-tert-butyl-2-[4-[[2-methyl-5-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]phenyl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-2-(trifluoromethyl)phenyl]morpholine;ethyl 5-[bis(2-ethoxy-2-oxoethyl)amino]-2-[[6-(3,5-dimethylpyrazol-1-yl)-2-[2-[(4-methoxy-4-oxobutanoyl)amino]ethyl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]benzoate;7-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)imino]pyrazolo[1,5-b][1,2,4]triazole-6-carbaldehyde

C124H146Cl2F3N29O18S3 — CID 91367253

About 6-tert-butyl-2-[1-[(5-tert-butyl-2-methylphenoxy)sulfinylamino]-2-methylpropan-2-yl]-7-(2,5-dichloro-4-methylphenyl)iminopyrazolo[1,5-b][1,2,4]triazole;4-[4-[[6-tert-butyl-2-[4-[[2-methyl-5-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]phenyl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-2-(trifluoromethyl)phenyl]morpholine;ethyl 5-[bis(2-ethoxy-2-oxoethyl)amino]-2-[[6-(3,5-dimethylpyrazol-1-yl)-2-[2-[(4-methoxy-4-oxobutanoyl)amino]ethyl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]benzoate;7-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)imino]pyrazolo[1,5-b][1,2,4]triazole-6-carbaldehyde

6-tert-butyl-2-[1-[(5-tert-butyl-2-methylphenoxy)sulfinylamino]-2-methylpropan-2-yl]-7-(2,5-dichloro-4-methylphenyl)iminopyrazolo[1,5-b][1,2,4]triazole;4-[4-[[6-tert-butyl-2-[4-[[2-methyl-5-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]phenyl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-2-(trifluoromethyl)phenyl]morpholine;ethyl 5-[bis(2-ethoxy-2-oxoethyl)amino]-2-[[6-(3,5-dimethylpyrazol-1-yl)-2-[2-[(4-methoxy-4-oxobutanoyl)amino]ethyl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]benzoate;7-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)imino]pyrazolo[1,5-b][1,2,4]triazole-6-carbaldehyde (PubChem CID 91367253) has the molecular formula C124H146Cl2F3N29O18S3 and a molecular weight of 2554.82 g/mol. Its IUPAC name is 6-tert-butyl-2-[1-[(5-tert-butyl-2-methylphenoxy)sulfinylamino]-2-methylpropan-2-yl]-7-(2,5-dichloro-4-methylphenyl)iminopyrazolo[1,5-b][1,2,4]triazole;4-[4-[[6-tert-butyl-2-[4-[[2-methyl-5-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]phenyl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-2-(trifluoromethyl)phenyl]morpholine;ethyl 5-[bis(2-ethoxy-2-oxoethyl)amino]-2-[[6-(3,5-dimethylpyrazol-1-yl)-2-[2-[(4-methoxy-4-oxobutanoyl)amino]ethyl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]benzoate;7-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)imino]pyrazolo[1,5-b][1,2,4]triazole-6-carbaldehyde.

Molecular Properties

• Compound Name: 6-tert-butyl-2-[1-[(5-tert-butyl-2-methylphenoxy)sulfinylamino]-2-methylpropan-2-yl]-7-(2,5-dichloro-4-methylphenyl)iminopyrazolo[1,5-b][1,2,4]triazole;4-[4-[[6-tert-butyl-2-[4-[[2-methyl-5-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]phenyl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-2-(trifluoromethyl)phenyl]morpholine;ethyl 5-[bis(2-ethoxy-2-oxoethyl)amino]-2-[[6-(3,5-dimethylpyrazol-1-yl)-2-[2-[(4-methoxy-4-oxobutanoyl)amino]ethyl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]benzoate;7-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)imino]pyrazolo[1,5-b][1,2,4]triazole-6-carbaldehyde
• PubChem CID: 91367253
• Molecular Formula: C124H146Cl2F3N29O18S3
• Molecular Weight: 2554.82 g/mol
• Exact Mass: 2551.99
• IUPAC Name: 6-tert-butyl-2-[1-[(5-tert-butyl-2-methylphenoxy)sulfinylamino]-2-methylpropan-2-yl]-7-(2,5-dichloro-4-methylphenyl)iminopyrazolo[1,5-b][1,2,4]triazole;4-[4-[[6-tert-butyl-2-[4-[[2-methyl-5-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]phenyl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-2-(trifluoromethyl)phenyl]morpholine;ethyl 5-[bis(2-ethoxy-2-oxoethyl)amino]-2-[[6-(3,5-dimethylpyrazol-1-yl)-2-[2-[(4-methoxy-4-oxobutanoyl)amino]ethyl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]benzoate;7-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)imino]pyrazolo[1,5-b][1,2,4]triazole-6-carbaldehyde
• SMILES: CCOC(=O)CN(CC(=O)OCC)c1ccc(/N=C2/C(n3nc(C)cc3C)=Nn3nc(CCNC(=O)CCC(=O)OC)nc32)c(C(=O)OCC)c1.CN1CCOc2cc(/N=C3\C(C=O)=Nn4ncnc43)ccc21.Cc1cc(Cl)c(/N=C2/C(C(C)(C)C)=Nn3nc(C(C)(C)CNS(=O)Oc4cc(C(C)(C)C)ccc4C)nc32)cc1Cl.Cc1ccc(NS(=O)Oc2cc(C(C)(C)CC(C)(C)C)ccc2C)cc1OS(=O)Nc1ccc(-c2nc3n(n2)N=C(C(C)(C)C)/C3=N/c2ccc(N3CCOCC3)c(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C47H55F3N8O5S2.C33H41N9O9.C30H38Cl2N6O2S.C14H12N6O2/c1-29-11-15-32(46(9,10)28-44(3,4)5)25-38(29)62-65(60)56-35-16-12-30(2)39(27-35)63-64(59)55-33-17-13-31(14-18-33)42-52-43-40(41(45(6,7)8)53-58(43)54-42)51-34-19-20-37(36(26-34)47(48,49)50)57-21-23-61-24-22-57;1-7-49-28(45)18-40(19-29(46)50-8-2)22-10-11-24(23(17-22)33(47)51-9-3)35-30-31-36-25(14-15-34-26(43)12-13-27(44)48-6)38-42(31)39-32(30)41-21(5)16-20(4)37-41;1-17-11-12-19(28(3,4)5)14-23(17)40-41(39)33-16-30(9,10)27-35-26-24(25(29(6,7)8)36-38(26)37-27)34-22-15-20(31)18(2)13-21(22)32;1-19-4-5-22-12-6-9(2-3-11(12)19)17-13-10(7-21)18-20-14(13)15-8-16-20/h11-20,25-27,55-56H,21-24,28H2,1-10H3;10-11,16-17H,7-9,12-15,18-19H2,1-6H3,(H,34,43);11-15,33H,16H2,1-10H3;2-3,6-8H,4-5H2,1H3/b51-40-;35-30+;34-24-;17-13+
• InChIKey: OGUGMNHYZAIIED-FUMMBYPWSA-N
• XLogP: 20.36
• TPSA: 534.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 43
• Rotatable Bonds: 38
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2554.82
LogP ≤ 5	20.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[1-[(5-tert-butyl-2-methylphenoxy)sulfinylamino]-2-methylpropan-2-yl]-7-(2,5-dichloro-4-methylphenyl)iminopyrazolo[1,5-b][1,2,4]triazole;4-[4-[[6-tert-butyl-2-[4-[[2-methyl-5-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]phenyl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-2-(trifluoromethyl)phenyl]morpholine;ethyl 5-[bis(2-ethoxy-2-oxoethyl)amino]-2-[[6-(3,5-dimethylpyrazol-1-yl)-2-[2-[(4-methoxy-4-oxobutanoyl)amino]ethyl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]benzoate;7-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)imino]pyrazolo[1,5-b][1,2,4]triazole-6-carbaldehyde?

The IUPAC name of 6-tert-butyl-2-[1-[(5-tert-butyl-2-methylphenoxy)sulfinylamino]-2-methylpropan-2-yl]-7-(2,5-dichloro-4-methylphenyl)iminopyrazolo[1,5-b][1,2,4]triazole;4-[4-[[6-tert-butyl-2-[4-[[2-methyl-5-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]phenyl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-2-(trifluoromethyl)phenyl]morpholine;ethyl 5-[bis(2-ethoxy-2-oxoethyl)amino]-2-[[6-(3,5-dimethylpyrazol-1-yl)-2-[2-[(4-methoxy-4-oxobutanoyl)amino]ethyl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]benzoate;7-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)imino]pyrazolo[1,5-b][1,2,4]triazole-6-carbaldehyde (CID 91367253) is 6-tert-butyl-2-[1-[(5-tert-butyl-2-methylphenoxy)sulfinylamino]-2-methylpropan-2-yl]-7-(2,5-dichloro-4-methylphenyl)iminopyrazolo[1,5-b][1,2,4]triazole;4-[4-[[6-tert-butyl-2-[4-[[2-methyl-5-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]phenyl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-2-(trifluoromethyl)phenyl]morpholine;ethyl 5-[bis(2-ethoxy-2-oxoethyl)amino]-2-[[6-(3,5-dimethylpyrazol-1-yl)-2-[2-[(4-methoxy-4-oxobutanoyl)amino]ethyl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]benzoate;7-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)imino]pyrazolo[1,5-b][1,2,4]triazole-6-carbaldehyde.

What is the SMILES notation for 6-tert-butyl-2-[1-[(5-tert-butyl-2-methylphenoxy)sulfinylamino]-2-methylpropan-2-yl]-7-(2,5-dichloro-4-methylphenyl)iminopyrazolo[1,5-b][1,2,4]triazole;4-[4-[[6-tert-butyl-2-[4-[[2-methyl-5-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]phenyl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-2-(trifluoromethyl)phenyl]morpholine;ethyl 5-[bis(2-ethoxy-2-oxoethyl)amino]-2-[[6-(3,5-dimethylpyrazol-1-yl)-2-[2-[(4-methoxy-4-oxobutanoyl)amino]ethyl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]benzoate;7-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)imino]pyrazolo[1,5-b][1,2,4]triazole-6-carbaldehyde?

The canonical SMILES for 6-tert-butyl-2-[1-[(5-tert-butyl-2-methylphenoxy)sulfinylamino]-2-methylpropan-2-yl]-7-(2,5-dichloro-4-methylphenyl)iminopyrazolo[1,5-b][1,2,4]triazole;4-[4-[[6-tert-butyl-2-[4-[[2-methyl-5-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]phenyl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-2-(trifluoromethyl)phenyl]morpholine;ethyl 5-[bis(2-ethoxy-2-oxoethyl)amino]-2-[[6-(3,5-dimethylpyrazol-1-yl)-2-[2-[(4-methoxy-4-oxobutanoyl)amino]ethyl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]benzoate;7-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)imino]pyrazolo[1,5-b][1,2,4]triazole-6-carbaldehyde is CCOC(=O)CN(CC(=O)OCC)c1ccc(/N=C2/C(n3nc(C)cc3C)=Nn3nc(CCNC(=O)CCC(=O)OC)nc32)c(C(=O)OCC)c1.CN1CCOc2cc(/N=C3\C(C=O)=Nn4ncnc43)ccc21.Cc1cc(Cl)c(/N=C2/C(C(C)(C)C)=Nn3nc(C(C)(C)CNS(=O)Oc4cc(C(C)(C)C)ccc4C)nc32)cc1Cl.Cc1ccc(NS(=O)Oc2cc(C(C)(C)CC(C)(C)C)ccc2C)cc1OS(=O)Nc1ccc(-c2nc3n(n2)N=C(C(C)(C)C)/C3=N/c2ccc(N3CCOCC3)c(C(F)(F)F)c2)cc1.

What is the InChIKey of 6-tert-butyl-2-[1-[(5-tert-butyl-2-methylphenoxy)sulfinylamino]-2-methylpropan-2-yl]-7-(2,5-dichloro-4-methylphenyl)iminopyrazolo[1,5-b][1,2,4]triazole;4-[4-[[6-tert-butyl-2-[4-[[2-methyl-5-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]phenyl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-2-(trifluoromethyl)phenyl]morpholine;ethyl 5-[bis(2-ethoxy-2-oxoethyl)amino]-2-[[6-(3,5-dimethylpyrazol-1-yl)-2-[2-[(4-methoxy-4-oxobutanoyl)amino]ethyl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]benzoate;7-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)imino]pyrazolo[1,5-b][1,2,4]triazole-6-carbaldehyde?

The InChIKey is OGUGMNHYZAIIED-FUMMBYPWSA-N. The full InChI is InChI=1S/C47H55F3N8O5S2.C33H41N9O9.C30H38Cl2N6O2S.C14H12N6O2/c1-29-11-15-32(46(9,10)28-44(3,4)5)25-38(29)62-65(60)56-35-16-12-30(2)39(27-35)63-64(59)55-33-17-13-31(14-18-33)42-52-43-40(41(45(6,7)8)53-58(43)54-42)51-34-19-20-37(36(26-34)47(48,49)50)57-21-23-61-24-22-57;1-7-49-28(45)18-40(19-29(46)50-8-2)22-10-11-24(23(17-22)33(47)51-9-3)35-30-31-36-25(14-15-34-26(43)12-13-27(44)48-6)38-42(31)39-32(30)41-21(5)16-20(4)37-41;1-17-11-12-19(28(3,4)5)14-23(17)40-41(39)33-16-30(9,10)27-35-26-24(25(29(6,7)8)36-38(26)37-27)34-22-15-20(31)18(2)13-21(22)32;1-19-4-5-22-12-6-9(2-3-11(12)19)17-13-10(7-21)18-20-14(13)15-8-16-20/h11-20,25-27,55-56H,21-24,28H2,1-10H3;10-11,16-17H,7-9,12-15,18-19H2,1-6H3,(H,34,43);11-15,33H,16H2,1-10H3;2-3,6-8H,4-5H2,1H3/b51-40-;35-30+;34-24-;17-13+.

What are the key properties of 6-tert-butyl-2-[1-[(5-tert-butyl-2-methylphenoxy)sulfinylamino]-2-methylpropan-2-yl]-7-(2,5-dichloro-4-methylphenyl)iminopyrazolo[1,5-b][1,2,4]triazole;4-[4-[[6-tert-butyl-2-[4-[[2-methyl-5-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]phenyl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-2-(trifluoromethyl)phenyl]morpholine;ethyl 5-[bis(2-ethoxy-2-oxoethyl)amino]-2-[[6-(3,5-dimethylpyrazol-1-yl)-2-[2-[(4-methoxy-4-oxobutanoyl)amino]ethyl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]benzoate;7-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)imino]pyrazolo[1,5-b][1,2,4]triazole-6-carbaldehyde?

6-tert-butyl-2-[1-[(5-tert-butyl-2-methylphenoxy)sulfinylamino]-2-methylpropan-2-yl]-7-(2,5-dichloro-4-methylphenyl)iminopyrazolo[1,5-b][1,2,4]triazole;4-[4-[[6-tert-butyl-2-[4-[[2-methyl-5-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]phenyl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-2-(trifluoromethyl)phenyl]morpholine;ethyl 5-[bis(2-ethoxy-2-oxoethyl)amino]-2-[[6-(3,5-dimethylpyrazol-1-yl)-2-[2-[(4-methoxy-4-oxobutanoyl)amino]ethyl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]benzoate;7-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)imino]pyrazolo[1,5-b][1,2,4]triazole-6-carbaldehyde has a molecular weight of 2554.82 g/mol, XLogP of 20.36, 38 rotatable bonds, 4 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-2-[1-[(5-tert-butyl-2-methylphenoxy)sulfinylamino]-2-methylpropan-2-yl]-7-(2,5-dichloro-4-methylphenyl)iminopyrazolo[1,5-b][1,2,4]triazole;4-[4-[[6-tert-butyl-2-[4-[[2-methyl-5-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]phenyl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-2-(trifluoromethyl)phenyl]morpholine;ethyl 5-[bis(2-ethoxy-2-oxoethyl)amino]-2-[[6-(3,5-dimethylpyrazol-1-yl)-2-[2-[(4-methoxy-4-oxobutanoyl)amino]ethyl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]benzoate;7-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)imino]pyrazolo[1,5-b][1,2,4]triazole-6-carbaldehyde is sourced from PubChem (CID 91367253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).