5-[4-(dimethylamino)-2-methylphenyl]imino-2-phenyl-6-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile;[3-[[2-[2-(4-methoxyphenoxy)ethoxy]-5-methylphenoxy]sulfinylamino]phenyl] 5-(3,5-dichloro-4-hydroxyphenyl)imino-6-isocyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C64H49Cl2F3N12O8S — CID 136594532

IUPAC5-[4-(dimethylamino)-2-methylphenyl]imino-2-phenyl-6-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile;[3-[[2-[2-(4-methoxyphenoxy)ethoxy]-5-methylphenoxy]sulfinylamino]phenyl] 5-(3,5-dichloro-4-hydroxyphenyl)imino-6-isocyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILESCc1cc(N(C)C)ccc1/N=C1/C(C(F)(F)F)=C(C#N)c2nc(-c3ccccc3)nn21.[C-]#[N+]C1=C(C(=O)Oc2cccc(NS(=O)Oc3cc(C)ccc3OCCOc3ccc(OC)cc3)c2)c2nc(-c3ccc(C)cc3)nn2/C1=N/c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C42H32Cl2N6O8S.C22H17F3N6/c1-24-8-11-26(12-9-24)39-47-40-36(37(45-3)41(50(40)48-39)46-28-22-32(43)38(51)33(44)23-28)42(52)57-31-7-5-6-27(21-31)49-59(53)58-35-20-25(2)10-17-34(35)56-19-18-55-30-15-13-29(54-4)14-16-30;1-13-11-15(30(2)3)9-10-17(13)27-21-18(22(23,24)25)16(12-26)20-28-19(29-31(20)21)14-7-5-4-6-8-14/h5-17,20-23,49,51H,18-19H2,1-2,4H3;4-11H,1-3H3/b46-41+;27-21-
InChIKeyUIXBXRAMDZUHBC-GCBXGKNJSA-N
MW1274.14 g/mol
LogP13.69
Rot. Bonds17

About 5-[4-(dimethylamino)-2-methylphenyl]imino-2-phenyl-6-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile;[3-[[2-[2-(4-methoxyphenoxy)ethoxy]-5-methylphenoxy]sulfinylamino]phenyl] 5-(3,5-dichloro-4-hydroxyphenyl)imino-6-isocyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

5-[4-(dimethylamino)-2-methylphenyl]imino-2-phenyl-6-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile;[3-[[2-[2-(4-methoxyphenoxy)ethoxy]-5-methylphenoxy]sulfinylamino]phenyl] 5-(3,5-dichloro-4-hydroxyphenyl)imino-6-isocyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 136594532) has the molecular formula C64H49Cl2F3N12O8S and a molecular weight of 1274.14 g/mol. Its IUPAC name is 5-[4-(dimethylamino)-2-methylphenyl]imino-2-phenyl-6-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile;[3-[[2-[2-(4-methoxyphenoxy)ethoxy]-5-methylphenoxy]sulfinylamino]phenyl] 5-(3,5-dichloro-4-hydroxyphenyl)imino-6-isocyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name5-[4-(dimethylamino)-2-methylphenyl]imino-2-phenyl-6-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile;[3-[[2-[2-(4-methoxyphenoxy)ethoxy]-5-methylphenoxy]sulfinylamino]phenyl] 5-(3,5-dichloro-4-hydroxyphenyl)imino-6-isocyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID136594532
Molecular FormulaC64H49Cl2F3N12O8S
Molecular Weight1274.14 g/mol
Exact Mass1272.28
IUPAC Name5-[4-(dimethylamino)-2-methylphenyl]imino-2-phenyl-6-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile;[3-[[2-[2-(4-methoxyphenoxy)ethoxy]-5-methylphenoxy]sulfinylamino]phenyl] 5-(3,5-dichloro-4-hydroxyphenyl)imino-6-isocyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILESCc1cc(N(C)C)ccc1/N=C1/C(C(F)(F)F)=C(C#N)c2nc(-c3ccccc3)nn21.[C-]#[N+]C1=C(C(=O)Oc2cccc(NS(=O)Oc3cc(C)ccc3OCCOc3ccc(OC)cc3)c2)c2nc(-c3ccc(C)cc3)nn2/C1=N/c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C42H32Cl2N6O8S.C22H17F3N6/c1-24-8-11-26(12-9-24)39-47-40-36(37(45-3)41(50(40)48-39)46-28-22-32(43)38(51)33(44)23-28)42(52)57-31-7-5-6-27(21-31)49-59(53)58-35-20-25(2)10-17-34(35)56-19-18-55-30-15-13-29(54-4)14-16-30;1-13-11-15(30(2)3)9-10-17(13)27-21-18(22(23,24)25)16(12-26)20-28-19(29-31(20)21)14-7-5-4-6-8-14/h5-17,20-23,49,51H,18-19H2,1-2,4H3;4-11H,1-3H3/b46-41+;27-21-
InChIKeyUIXBXRAMDZUHBC-GCBXGKNJSA-N
XLogP13.69
TPSA230.08 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001274.14
LogP ≤ 513.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 5-[4-(dimethylamino)-2-methylphenyl]imino-2-phenyl-6-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile;[3-[[2-[2-(4-methoxyphenoxy)ethoxy]-5-methylphenoxy]sulfinylamino]phenyl] 5-(3,5-dichloro-4-hydroxyphenyl)imino-6-isocyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate with MolForge

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Related Compounds

5-[4-(dimethylamino)-2-methylphenyl]imino-6-methyl-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile;[3-[[5-methyl-2-[2-(4-methylphenoxy)ethoxy]phenoxy]sulfinylamino]phenyl] 5-(3,5-dichloro-4-hydroxyphenyl)imino-6-isocyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 136603850
5-[4-(dimethylamino)phenyl]imino-2-phenyl-6-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile
CID 23521852
(2,4,6-trimethylcyclohexyl) 5-[4-(diethylamino)-2-methylphenyl]imino-6-isocyano-2-(2-methoxy-5-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 59211540
(2,6-dimethylcyclohexyl) 5-[4-[butyl(ethyl)amino]-2-methylphenyl]imino-6-isocyano-2-[5-octoxy-2-(trifluoromethoxymethylideneamino)phenyl]pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 58856840
ethyl 5-[4-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]ethyl-ethylamino]phenyl]imino-2-[3-[2-(2,4-dimethylphenoxy)hexanoylamino]phenyl]-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 20606911
N-[4-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]butanamide;2-chloro-N-[4-[4-(diethylamino)phenyl]imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-5-methylbenzamide;N-[2-chloro-5-[2-(2,4-dimethylphenoxy)hexanoylamino]phenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide;N-[4-chloro-3-[[3-(1-ethylcyclopropyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-oxopropanoyl]amino]phenyl]-2-(2,4-dimethylphenoxy)butanamide;dodecyl 4-chloro-3-[[2-[4-(diethylamino)-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanoyl]amino]benzoate;5-[4-[ethyl(2-isocyanoethyl)amino]phenyl]imino-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-7-[(2,4,6-trimethylcyclohexyl)oxymethoxy]pyrrolo[1,2-b][1,2,4]triazole;hexyl 3-[7-[4-[2-hydroxyethyl(methyl)amino]-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]butanimidate;1-methoxy-2,4-dimethylbenzene
CID 158370183
4-[2-(4-butoxyphenyl)sulfinamoyloxy-5-methylphenoxy]butanoic acid
CID 20682030
[2-chloro-4-[(2,4-dimethylphenyl)diazenyl]phenyl] 4-ethoxybenzoate
CID 102525981
2-butoxy-1-(4-butoxyphenyl)sulfinamoyloxy-4-methylbenzene
CID 20682023
1-benzyl-4-methylpyrazole;2-chloro-4-methyl-1-phenylmethoxybenzene;2-chloro-4-methyl-1-propan-2-yloxybenzene;1,3-difluoro-2-methoxy-5-methylbenzene;1,3-dimethoxy-5-methylbenzene;1-ethoxy-2-fluoro-4-methylbenzene;1-ethoxy-3-methylbenzene;2-ethoxy-1,3,5-trimethylbenzene;1-fluoro-2-methyl-4-propan-2-yloxybenzene;1-(methoxymethyl)-3-methylbenzene;2-methoxy-6-methylnaphthalene;2-methoxy-1,3,5-trimethylbenzene;1-methyl-4-methylsulfonylbenzene;1-(4-methylphenyl)ethanone;1-methyl-4-phenylmethoxybenzene;1-methyl-4-propan-2-yloxybenzene;1-methyl-3-propoxybenzene;1-methyl-4-(trifluoromethoxy)benzene;N,N,3-trimethylaniline;N,N,4-trimethylaniline;3,4,5-trimethyl-1,2-oxazole
CID 163516646
methyl 3-chloro-4-[2-(4-methoxyphenoxy)ethoxy]benzoate
CID 112772161
2-(2-chlorophenyl)-3-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-5-methyl-6-phenylpyrazolo[1,5-a]pyrimidin-7-one
CID 20717696

Frequently Asked Questions

What is the IUPAC name of 5-[4-(dimethylamino)-2-methylphenyl]imino-2-phenyl-6-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile;[3-[[2-[2-(4-methoxyphenoxy)ethoxy]-5-methylphenoxy]sulfinylamino]phenyl] 5-(3,5-dichloro-4-hydroxyphenyl)imino-6-isocyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of 5-[4-(dimethylamino)-2-methylphenyl]imino-2-phenyl-6-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile;[3-[[2-[2-(4-methoxyphenoxy)ethoxy]-5-methylphenoxy]sulfinylamino]phenyl] 5-(3,5-dichloro-4-hydroxyphenyl)imino-6-isocyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 136594532) is 5-[4-(dimethylamino)-2-methylphenyl]imino-2-phenyl-6-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile;[3-[[2-[2-(4-methoxyphenoxy)ethoxy]-5-methylphenoxy]sulfinylamino]phenyl] 5-(3,5-dichloro-4-hydroxyphenyl)imino-6-isocyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for 5-[4-(dimethylamino)-2-methylphenyl]imino-2-phenyl-6-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile;[3-[[2-[2-(4-methoxyphenoxy)ethoxy]-5-methylphenoxy]sulfinylamino]phenyl] 5-(3,5-dichloro-4-hydroxyphenyl)imino-6-isocyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for 5-[4-(dimethylamino)-2-methylphenyl]imino-2-phenyl-6-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile;[3-[[2-[2-(4-methoxyphenoxy)ethoxy]-5-methylphenoxy]sulfinylamino]phenyl] 5-(3,5-dichloro-4-hydroxyphenyl)imino-6-isocyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is Cc1cc(N(C)C)ccc1/N=C1/C(C(F)(F)F)=C(C#N)c2nc(-c3ccccc3)nn21.[C-]#[N+]C1=C(C(=O)Oc2cccc(NS(=O)Oc3cc(C)ccc3OCCOc3ccc(OC)cc3)c2)c2nc(-c3ccc(C)cc3)nn2/C1=N/c1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of 5-[4-(dimethylamino)-2-methylphenyl]imino-2-phenyl-6-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile;[3-[[2-[2-(4-methoxyphenoxy)ethoxy]-5-methylphenoxy]sulfinylamino]phenyl] 5-(3,5-dichloro-4-hydroxyphenyl)imino-6-isocyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is UIXBXRAMDZUHBC-GCBXGKNJSA-N. The full InChI is InChI=1S/C42H32Cl2N6O8S.C22H17F3N6/c1-24-8-11-26(12-9-24)39-47-40-36(37(45-3)41(50(40)48-39)46-28-22-32(43)38(51)33(44)23-28)42(52)57-31-7-5-6-27(21-31)49-59(53)58-35-20-25(2)10-17-34(35)56-19-18-55-30-15-13-29(54-4)14-16-30;1-13-11-15(30(2)3)9-10-17(13)27-21-18(22(23,24)25)16(12-26)20-28-19(29-31(20)21)14-7-5-4-6-8-14/h5-17,20-23,49,51H,18-19H2,1-2,4H3;4-11H,1-3H3/b46-41+;27-21-.
What are the key properties of 5-[4-(dimethylamino)-2-methylphenyl]imino-2-phenyl-6-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile;[3-[[2-[2-(4-methoxyphenoxy)ethoxy]-5-methylphenoxy]sulfinylamino]phenyl] 5-(3,5-dichloro-4-hydroxyphenyl)imino-6-isocyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
5-[4-(dimethylamino)-2-methylphenyl]imino-2-phenyl-6-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile;[3-[[2-[2-(4-methoxyphenoxy)ethoxy]-5-methylphenoxy]sulfinylamino]phenyl] 5-(3,5-dichloro-4-hydroxyphenyl)imino-6-isocyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 1274.14 g/mol, XLogP of 13.69, 17 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(dimethylamino)-2-methylphenyl]imino-2-phenyl-6-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile;[3-[[2-[2-(4-methoxyphenoxy)ethoxy]-5-methylphenoxy]sulfinylamino]phenyl] 5-(3,5-dichloro-4-hydroxyphenyl)imino-6-isocyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 136594532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).