6-tert-butyl-7-[4-[2-cyanoethyl(methyl)amino]phenyl]imino-2-[4-[[2-methoxy-5-[[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]phenyl]pyrazolo[1,5-b][1,2,4]triazole

C46H55N9O6S2 — CID 21351149

IUPAC6-tert-butyl-7-[4-[2-cyanoethyl(methyl)amino]phenyl]imino-2-[4-[[2-methoxy-5-[[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]phenyl]pyrazolo[1,5-b][1,2,4]triazole
SMILESCOc1ccc(NS(=O)Oc2cc(C(C)(C)CC(C)(C)C)ccc2OC)cc1OS(=O)Nc1ccc(-c2nc3n(n2)N=C(C(C)(C)C)/C3=N/c2ccc(N(C)CCC#N)cc2)cc1
InChIInChI=1S/C46H55N9O6S2/c1-44(2,3)29-46(7,8)31-15-23-36(58-10)38(27-31)60-63(57)53-34-20-24-37(59-11)39(28-34)61-62(56)52-33-16-13-30(14-17-33)42-49-43-40(41(45(4,5)6)50-55(43)51-42)48-32-18-21-35(22-19-32)54(9)26-12-25-47/h13-24,27-28,52-53H,12,26,29H2,1-11H3/b48-40-
InChIKeyXHRWDVTZZLHWRB-XXBDBSAUSA-N
MW894.14 g/mol
LogP9.55
Rot. Bonds17

About 6-tert-butyl-7-[4-[2-cyanoethyl(methyl)amino]phenyl]imino-2-[4-[[2-methoxy-5-[[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]phenyl]pyrazolo[1,5-b][1,2,4]triazole

6-tert-butyl-7-[4-[2-cyanoethyl(methyl)amino]phenyl]imino-2-[4-[[2-methoxy-5-[[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]phenyl]pyrazolo[1,5-b][1,2,4]triazole (PubChem CID 21351149) has the molecular formula C46H55N9O6S2 and a molecular weight of 894.14 g/mol. Its IUPAC name is 6-tert-butyl-7-[4-[2-cyanoethyl(methyl)amino]phenyl]imino-2-[4-[[2-methoxy-5-[[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]phenyl]pyrazolo[1,5-b][1,2,4]triazole.

Molecular Properties

Compound Name6-tert-butyl-7-[4-[2-cyanoethyl(methyl)amino]phenyl]imino-2-[4-[[2-methoxy-5-[[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]phenyl]pyrazolo[1,5-b][1,2,4]triazole
PubChem CID21351149
Molecular FormulaC46H55N9O6S2
Molecular Weight894.14 g/mol
Exact Mass893.37
IUPAC Name6-tert-butyl-7-[4-[2-cyanoethyl(methyl)amino]phenyl]imino-2-[4-[[2-methoxy-5-[[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]phenyl]pyrazolo[1,5-b][1,2,4]triazole
SMILESCOc1ccc(NS(=O)Oc2cc(C(C)(C)CC(C)(C)C)ccc2OC)cc1OS(=O)Nc1ccc(-c2nc3n(n2)N=C(C(C)(C)C)/C3=N/c2ccc(N(C)CCC#N)cc2)cc1
InChIInChI=1S/C46H55N9O6S2/c1-44(2,3)29-46(7,8)31-15-23-36(58-10)38(27-31)60-63(57)53-34-20-24-37(59-11)39(28-34)61-62(56)52-33-16-13-30(14-17-33)42-49-43-40(41(45(4,5)6)50-55(43)51-42)48-32-18-21-35(22-19-32)54(9)26-12-25-47/h13-24,27-28,52-53H,12,26,29H2,1-11H3/b48-40-
InChIKeyXHRWDVTZZLHWRB-XXBDBSAUSA-N
XLogP9.55
TPSA177.58 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500894.14
LogP ≤ 59.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 6-tert-butyl-7-[4-[2-cyanoethyl(methyl)amino]phenyl]imino-2-[4-[[2-methoxy-5-[[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]phenyl]pyrazolo[1,5-b][1,2,4]triazole with MolForge

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Related Compounds

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[6-tert-butyl-7-[4-[butyl(2-cyanoethyl)amino]phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]octanamide
CID 90738676
3-[[4-[6-tert-butyl-7-[4-(diethylamino)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzenesulfonic acid
CID 58776973
2-[3,5-bis[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazole
CID 20693782
3-[4-[[2-tert-butyl-6-(2-chlorophenyl)pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-N-[2-(4-methoxyphenoxy)ethyl]anilino]propanenitrile
CID 59703129
3-(3-ethyl-4-methoxy-N-methylanilino)propanenitrile
CID 115230759
disodium;5-[[4-[6-tert-butyl-7-[2-chloro-4-(diethylamino)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate
CID 58777003
N,4-dimethylaniline;2-methoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfinate
CID 54331814
3-[[4-[6-tert-butyl-7-[4-(diethylamino)-2-(trifluoromethyl)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzenesulfonic acid
CID 58776874
3-(3-fluoro-4-methoxy-N-methylanilino)propanenitrile
CID 115230729
methyl 4-[2-cyanoethyl(methyl)amino]benzoate
CID 117029429
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;8-[4-tert-butyl-2-[2-[7-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]ethylsulfinamoyloxy]phenoxy]octanoic acid;N-[2-[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]-N-ethylanilino]ethyl]methanesulfonamide;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;4-[4-[[2-[1-[(5-methyl-2-propoxyphenoxy)sulfinylamino]propan-2-yl]-6-phenylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-3-phenylphenyl]morpholine
CID 161060840
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 55304491

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-7-[4-[2-cyanoethyl(methyl)amino]phenyl]imino-2-[4-[[2-methoxy-5-[[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]phenyl]pyrazolo[1,5-b][1,2,4]triazole?
The IUPAC name of 6-tert-butyl-7-[4-[2-cyanoethyl(methyl)amino]phenyl]imino-2-[4-[[2-methoxy-5-[[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]phenyl]pyrazolo[1,5-b][1,2,4]triazole (CID 21351149) is 6-tert-butyl-7-[4-[2-cyanoethyl(methyl)amino]phenyl]imino-2-[4-[[2-methoxy-5-[[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]phenyl]pyrazolo[1,5-b][1,2,4]triazole.
What is the SMILES notation for 6-tert-butyl-7-[4-[2-cyanoethyl(methyl)amino]phenyl]imino-2-[4-[[2-methoxy-5-[[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]phenyl]pyrazolo[1,5-b][1,2,4]triazole?
The canonical SMILES for 6-tert-butyl-7-[4-[2-cyanoethyl(methyl)amino]phenyl]imino-2-[4-[[2-methoxy-5-[[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]phenyl]pyrazolo[1,5-b][1,2,4]triazole is COc1ccc(NS(=O)Oc2cc(C(C)(C)CC(C)(C)C)ccc2OC)cc1OS(=O)Nc1ccc(-c2nc3n(n2)N=C(C(C)(C)C)/C3=N/c2ccc(N(C)CCC#N)cc2)cc1.
What is the InChIKey of 6-tert-butyl-7-[4-[2-cyanoethyl(methyl)amino]phenyl]imino-2-[4-[[2-methoxy-5-[[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]phenyl]pyrazolo[1,5-b][1,2,4]triazole?
The InChIKey is XHRWDVTZZLHWRB-XXBDBSAUSA-N. The full InChI is InChI=1S/C46H55N9O6S2/c1-44(2,3)29-46(7,8)31-15-23-36(58-10)38(27-31)60-63(57)53-34-20-24-37(59-11)39(28-34)61-62(56)52-33-16-13-30(14-17-33)42-49-43-40(41(45(4,5)6)50-55(43)51-42)48-32-18-21-35(22-19-32)54(9)26-12-25-47/h13-24,27-28,52-53H,12,26,29H2,1-11H3/b48-40-.
What are the key properties of 6-tert-butyl-7-[4-[2-cyanoethyl(methyl)amino]phenyl]imino-2-[4-[[2-methoxy-5-[[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]phenyl]pyrazolo[1,5-b][1,2,4]triazole?
6-tert-butyl-7-[4-[2-cyanoethyl(methyl)amino]phenyl]imino-2-[4-[[2-methoxy-5-[[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]phenyl]pyrazolo[1,5-b][1,2,4]triazole has a molecular weight of 894.14 g/mol, XLogP of 9.55, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-7-[4-[2-cyanoethyl(methyl)amino]phenyl]imino-2-[4-[[2-methoxy-5-[[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]phenyl]pyrazolo[1,5-b][1,2,4]triazole is sourced from PubChem (CID 21351149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).