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

C118H126Cl4N18O14S — CID 91136840

About 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

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 (PubChem CID 91136840) has the molecular formula C118H126Cl4N18O14S and a molecular weight of 2194.30 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 91136840
• Molecular Formula: C118H126Cl4N18O14S
• Molecular Weight: 2194.30 g/mol
• Exact Mass: 2190.82
• IUPAC Name: 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
• SMILES: C=O.CCN(CCOc1ccc(OC)cc1)c1ccc(/N=C2/C(c3cc(Cl)ccc3Cl)=C(C(C)=O)c3nc(-c4ccc(Cl)cc4)nn32)c(C)c1.[C-]#[N+]C1=C(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)c(NS(=O)Oc4cc(C)ccc4C)c3)nn2/C1=N/c1ccc2c(c1)C(C)CC(C)(C)N2CCO.[C-]#[N+]C1=C(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccccc3)nn2/C1=N/c1ccc(N(COCC)CC(=O)OCC)cc1Cl
• InChI: InChI=1S/C45H53N7O5S.C37H32Cl3N5O3.C35H39ClN6O5.CH2O/c1-25-11-12-28(4)37(21-25)57-58(55)50-35-22-32(14-13-27(35)3)41-48-42-38(44(54)56-40-29(5)19-26(2)20-30(40)6)39(46-10)43(52(42)49-41)47-33-15-16-36-34(23-33)31(7)24-45(8,9)51(36)17-18-53;1-5-44(18-19-48-29-14-12-28(47-4)13-15-29)27-11-17-32(22(2)20-27)41-37-34(30-21-26(39)10-16-31(30)40)33(23(3)46)36-42-35(43-45(36)37)24-6-8-25(38)9-7-24;1-7-45-20-41(19-28(43)46-8-2)25-14-15-27(26(36)18-25)38-34-30(37-6)29(35(44)47-31-22(4)16-21(3)17-23(31)5)33-39-32(40-42(33)34)24-12-10-9-11-13-24;1-2/h11-16,21-23,26,29-31,40,50,53H,17-20,24H2,1-9H3;6-17,20-21H,5,18-19H2,1-4H3;9-15,18,21-23,31H,7-8,16-17,19-20H2,1-5H3;1H2/b47-43+;41-37-;38-34+
• InChIKey: BWSQIPBBNCQFGD-QTUFPUAWSA-N
• XLogP: 24.69
• TPSA: 346.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 29
• Rotatable Bonds: 32
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2194.30
LogP ≤ 5	24.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	29

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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=O.CCN(CCOc1ccc(OC)cc1)c1ccc(/N=C2/C(c3cc(Cl)ccc3Cl)=C(C(C)=O)c3nc(-c4ccc(Cl)cc4)nn32)c(C)c1.[C-]#[N+]C1=C(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)c(NS(=O)Oc4cc(C)ccc4C)c3)nn2/C1=N/c1ccc2c(c1)C(C)CC(C)(C)N2CCO.[C-]#[N+]C1=C(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccccc3)nn2/C1=N/c1ccc(N(COCC)CC(=O)OCC)cc1Cl.

What is the InChIKey of 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?

The InChIKey is BWSQIPBBNCQFGD-QTUFPUAWSA-N. The full InChI is InChI=1S/C45H53N7O5S.C37H32Cl3N5O3.C35H39ClN6O5.CH2O/c1-25-11-12-28(4)37(21-25)57-58(55)50-35-22-32(14-13-27(35)3)41-48-42-38(44(54)56-40-29(5)19-26(2)20-30(40)6)39(46-10)43(52(42)49-41)47-33-15-16-36-34(23-33)31(7)24-45(8,9)51(36)17-18-53;1-5-44(18-19-48-29-14-12-28(47-4)13-15-29)27-11-17-32(22(2)20-27)41-37-34(30-21-26(39)10-16-31(30)40)33(23(3)46)36-42-35(43-45(36)37)24-6-8-25(38)9-7-24;1-7-45-20-41(19-28(43)46-8-2)25-14-15-27(26(36)18-25)38-34-30(37-6)29(35(44)47-31-22(4)16-21(3)17-23(31)5)33-39-32(40-42(33)34)24-12-10-9-11-13-24;1-2/h11-16,21-23,26,29-31,40,50,53H,17-20,24H2,1-9H3;6-17,20-21H,5,18-19H2,1-4H3;9-15,18,21-23,31H,7-8,16-17,19-20H2,1-5H3;1H2/b47-43+;41-37-;38-34+;.

What are the key properties of 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?

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 has a molecular weight of 2194.30 g/mol, XLogP of 24.69, 32 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 91136840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).