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

C64H52Cl2N12O7S — CID 136603850

IUPAC5-[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
SMILESCC1=C(C#N)c2nc(-c3ccccc3)nn2/C1=N/c1ccc(N(C)C)cc1C.[C-]#[N+]C1=C(C(=O)Oc2cccc(NS(=O)Oc3cc(C)ccc3OCCOc3ccc(C)cc3)c2)c2nc(-c3ccc(C)cc3)nn2/C1=N/c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C42H32Cl2N6O7S.C22H20N6/c1-24-8-13-27(14-9-24)39-47-40-36(37(45-4)41(50(40)48-39)46-29-22-32(43)38(51)33(44)23-29)42(52)56-31-7-5-6-28(21-31)49-58(53)57-35-20-26(3)12-17-34(35)55-19-18-54-30-15-10-25(2)11-16-30;1-14-12-17(27(3)4)10-11-19(14)24-21-15(2)18(13-23)22-25-20(26-28(21)22)16-8-6-5-7-9-16/h5-17,20-23,49,51H,18-19H2,1-3H3;5-12H,1-4H3/b46-41+;24-21+
InChIKeyUOKHXRFKQMHYAO-JKAGIEIRSA-N
MW1204.17 g/mol
LogP13.45
Rot. Bonds16

About 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

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 (PubChem CID 136603850) has the molecular formula C64H52Cl2N12O7S and a molecular weight of 1204.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID136603850
Molecular FormulaC64H52Cl2N12O7S
Molecular Weight1204.17 g/mol
Exact Mass1202.32
IUPAC Name5-[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
SMILESCC1=C(C#N)c2nc(-c3ccccc3)nn2/C1=N/c1ccc(N(C)C)cc1C.[C-]#[N+]C1=C(C(=O)Oc2cccc(NS(=O)Oc3cc(C)ccc3OCCOc3ccc(C)cc3)c2)c2nc(-c3ccc(C)cc3)nn2/C1=N/c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C42H32Cl2N6O7S.C22H20N6/c1-24-8-13-27(14-9-24)39-47-40-36(37(45-4)41(50(40)48-39)46-29-22-32(43)38(51)33(44)23-29)42(52)56-31-7-5-6-28(21-31)49-58(53)57-35-20-26(3)12-17-34(35)55-19-18-54-30-15-10-25(2)11-16-30;1-14-12-17(27(3)4)10-11-19(14)24-21-15(2)18(13-23)22-25-20(26-28(21)22)16-8-6-5-7-9-16/h5-17,20-23,49,51H,18-19H2,1-3H3;5-12H,1-4H3/b46-41+;24-21+
InChIKeyUOKHXRFKQMHYAO-JKAGIEIRSA-N
XLogP13.45
TPSA220.85 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001204.17
LogP ≤ 513.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

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-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 with MolForge

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Related Compounds

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
formaldehyde;6-isocyano-2-methyl-5-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)imino]pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile;(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[ethoxymethyl-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 91084920
1-[2-(4-chlorophenyl)-6-(2,5-dichlorophenyl)-5-[4-[ethyl-[2-(4-methoxyphenoxy)ethyl]amino]-2-methylphenyl]iminopyrrolo[1,2-b][1,2,4]triazol-7-yl]ethanone;formaldehyde;(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[ethoxymethyl-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methylphenyl]-5-[[1-(2-hydroxyethyl)-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]imino]-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 91136840
(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
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
(2,6-ditert-butyl-4-methylcyclohexyl) 5-[4-[1-aminoethenyl(ethyl)amino]-2-methylphenyl]imino-2-(4-tert-butylphenyl)-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 20746269
[2-chloro-4-[(2,4-dimethylphenyl)diazenyl]phenyl] 4-ethoxybenzoate
CID 102525981
4-[2-(4-butoxyphenyl)sulfinamoyloxy-5-methylphenoxy]butanoic acid
CID 20682030
2-butoxy-1-(4-butoxyphenyl)sulfinamoyloxy-4-methylbenzene
CID 20682023
3-[2-[3-[4-(dimethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]ethylperoxymethyl]benzoic acid
CID 20737172
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
(3-methylphenyl) 4-(2-phenoxyethoxy)benzoate
CID 23011970

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C(C#N)c2nc(-c3ccccc3)nn2/C1=N/c1ccc(N(C)C)cc1C.[C-]#[N+]C1=C(C(=O)Oc2cccc(NS(=O)Oc3cc(C)ccc3OCCOc3ccc(C)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-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?
The InChIKey is UOKHXRFKQMHYAO-JKAGIEIRSA-N. The full InChI is InChI=1S/C42H32Cl2N6O7S.C22H20N6/c1-24-8-13-27(14-9-24)39-47-40-36(37(45-4)41(50(40)48-39)46-29-22-32(43)38(51)33(44)23-29)42(52)56-31-7-5-6-28(21-31)49-58(53)57-35-20-26(3)12-17-34(35)55-19-18-54-30-15-10-25(2)11-16-30;1-14-12-17(27(3)4)10-11-19(14)24-21-15(2)18(13-23)22-25-20(26-28(21)22)16-8-6-5-7-9-16/h5-17,20-23,49,51H,18-19H2,1-3H3;5-12H,1-4H3/b46-41+;24-21+.
What are the key properties of 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?
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 has a molecular weight of 1204.17 g/mol, XLogP of 13.45, 16 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136603850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).