3-(2,6-dimethylanilino)-N-(2-methylpropyl)-2-[2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyridine-8-carboxamide;[(E)-furan-2-ylmethylideneamino]thiourea;2-[(2E)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid;5-(1H-indol-5-ylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one;(4-methoxy-2,6-dimethylpyridin-1-ium-1-yl) N,N-dimethylcarbamate;1-methyl-3-nitro-5-(4-nitropyrazol-1-yl)-1,2,4-triazole

C85H86F3N24O16S3+ — CID 172920369

IUPAC3-(2,6-dimethylanilino)-N-(2-methylpropyl)-2-[2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyridine-8-carboxamide;[(E)-furan-2-ylmethylideneamino]thiourea;2-[(2E)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid;5-(1H-indol-5-ylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one;(4-methoxy-2,6-dimethylpyridin-1-ium-1-yl) N,N-dimethylcarbamate;1-methyl-3-nitro-5-(4-nitropyrazol-1-yl)-1,2,4-triazole
SMILESCOc1cc(C)[n+](OC(=O)N(C)C)c(C)c1.Cc1cccc(C)c1Nc1c(-c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)nc2c(C(=O)NCC(C)C)cccn12.Cn1nc([N+](=O)[O-])nc1-n1cc([N+](=O)[O-])cn1.NC(=S)N/N=C/c1ccco1.O=C(O)CC1S/C(=N/N=C/c2ccco2)NC1=O.O=C1C(Cc2ccc3[nH]ccc3c2)NC(=S)N1c1ccccc1
InChIInChI=1S/C34H33F3N6O3.C18H15N3OS.C11H17N2O3.C10H9N3O4S.C6H5N7O4.C6H7N3OS/c1-20(2)19-38-32(44)26-12-8-18-43-30(26)42-29(31(43)41-28-21(3)9-7-10-22(28)4)25-11-5-6-13-27(25)40-33(45)39-23-14-16-24(17-15-23)46-34(35,36)37;22-17-16(11-12-6-7-15-13(10-12)8-9-19-15)20-18(23)21(17)14-4-2-1-3-5-14;1-8-6-10(15-5)7-9(2)13(8)16-11(14)12(3)4;14-8(15)4-7-9(16)12-10(18-7)13-11-5-6-2-1-3-17-6;1-10-6(8-5(9-10)13(16)17)11-3-4(2-7-11)12(14)15;7-6(11)9-8-4-5-2-1-3-10-5/h5-18,20,41H,19H2,1-4H3,(H,38,44)(H2,39,40,45);1-10,16,19H,11H2,(H,20,23);6-7H,1-5H3;1-3,5,7H,4H2,(H,14,15)(H,12,13,16);2-3H,1H3;1-4H,(H3,7,9,11)/q;;+1;;;/b;;;11-5+;;8-4+
InChIKeyXVOZGDKCPFWKBO-KNEHADCDSA-N
MW1852.97 g/mol
LogP12.94
Rot. Bonds23

About 3-(2,6-dimethylanilino)-N-(2-methylpropyl)-2-[2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyridine-8-carboxamide;[(E)-furan-2-ylmethylideneamino]thiourea;2-[(2E)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid;5-(1H-indol-5-ylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one;(4-methoxy-2,6-dimethylpyridin-1-ium-1-yl) N,N-dimethylcarbamate;1-methyl-3-nitro-5-(4-nitropyrazol-1-yl)-1,2,4-triazole

3-(2,6-dimethylanilino)-N-(2-methylpropyl)-2-[2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyridine-8-carboxamide;[(E)-furan-2-ylmethylideneamino]thiourea;2-[(2E)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid;5-(1H-indol-5-ylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one;(4-methoxy-2,6-dimethylpyridin-1-ium-1-yl) N,N-dimethylcarbamate;1-methyl-3-nitro-5-(4-nitropyrazol-1-yl)-1,2,4-triazole (PubChem CID 172920369) has the molecular formula C85H86F3N24O16S3+ and a molecular weight of 1852.97 g/mol. Its IUPAC name is 3-(2,6-dimethylanilino)-N-(2-methylpropyl)-2-[2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyridine-8-carboxamide;[(E)-furan-2-ylmethylideneamino]thiourea;2-[(2E)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid;5-(1H-indol-5-ylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one;(4-methoxy-2,6-dimethylpyridin-1-ium-1-yl) N,N-dimethylcarbamate;1-methyl-3-nitro-5-(4-nitropyrazol-1-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(2,6-dimethylanilino)-N-(2-methylpropyl)-2-[2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyridine-8-carboxamide;[(E)-furan-2-ylmethylideneamino]thiourea;2-[(2E)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid;5-(1H-indol-5-ylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one;(4-methoxy-2,6-dimethylpyridin-1-ium-1-yl) N,N-dimethylcarbamate;1-methyl-3-nitro-5-(4-nitropyrazol-1-yl)-1,2,4-triazole
PubChem CID172920369
Molecular FormulaC85H86F3N24O16S3+
Molecular Weight1852.97 g/mol
Exact Mass1851.58
IUPAC Name3-(2,6-dimethylanilino)-N-(2-methylpropyl)-2-[2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyridine-8-carboxamide;[(E)-furan-2-ylmethylideneamino]thiourea;2-[(2E)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid;5-(1H-indol-5-ylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one;(4-methoxy-2,6-dimethylpyridin-1-ium-1-yl) N,N-dimethylcarbamate;1-methyl-3-nitro-5-(4-nitropyrazol-1-yl)-1,2,4-triazole
SMILESCOc1cc(C)[n+](OC(=O)N(C)C)c(C)c1.Cc1cccc(C)c1Nc1c(-c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)nc2c(C(=O)NCC(C)C)cccn12.Cn1nc([N+](=O)[O-])nc1-n1cc([N+](=O)[O-])cn1.NC(=S)N/N=C/c1ccco1.O=C(O)CC1S/C(=N/N=C/c2ccco2)NC1=O.O=C1C(Cc2ccc3[nH]ccc3c2)NC(=S)N1c1ccccc1
InChIInChI=1S/C34H33F3N6O3.C18H15N3OS.C11H17N2O3.C10H9N3O4S.C6H5N7O4.C6H7N3OS/c1-20(2)19-38-32(44)26-12-8-18-43-30(26)42-29(31(43)41-28-21(3)9-7-10-22(28)4)25-11-5-6-13-27(25)40-33(45)39-23-14-16-24(17-15-23)46-34(35,36)37;22-17-16(11-12-6-7-15-13(10-12)8-9-19-15)20-18(23)21(17)14-4-2-1-3-5-14;1-8-6-10(15-5)7-9(2)13(8)16-11(14)12(3)4;14-8(15)4-7-9(16)12-10(18-7)13-11-5-6-2-1-3-17-6;1-10-6(8-5(9-10)13(16)17)11-3-4(2-7-11)12(14)15;7-6(11)9-8-4-5-2-1-3-10-5/h5-18,20,41H,19H2,1-4H3,(H,38,44)(H2,39,40,45);1-10,16,19H,11H2,(H,20,23);6-7H,1-5H3;1-3,5,7H,4H2,(H,14,15)(H,12,13,16);2-3H,1H3;1-4H,(H3,7,9,11)/q;;+1;;;/b;;;11-5+;;8-4+
InChIKeyXVOZGDKCPFWKBO-KNEHADCDSA-N
XLogP12.94
TPSA502.19 Ų
H-Bond Donors10
H-Bond Acceptors29
Rotatable Bonds23
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001852.97
LogP ≤ 512.94
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-(2,6-dimethylanilino)-N-(2-methylpropyl)-2-[2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyridine-8-carboxamide;[(E)-furan-2-ylmethylideneamino]thiourea;2-[(2E)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid;5-(1H-indol-5-ylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one;(4-methoxy-2,6-dimethylpyridin-1-ium-1-yl) N,N-dimethylcarbamate;1-methyl-3-nitro-5-(4-nitropyrazol-1-yl)-1,2,4-triazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylanilino)-N-(2-methylpropyl)-2-[2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyridine-8-carboxamide;[(E)-furan-2-ylmethylideneamino]thiourea;2-[(2E)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid;5-(1H-indol-5-ylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one;(4-methoxy-2,6-dimethylpyridin-1-ium-1-yl) N,N-dimethylcarbamate;1-methyl-3-nitro-5-(4-nitropyrazol-1-yl)-1,2,4-triazole?
The IUPAC name of 3-(2,6-dimethylanilino)-N-(2-methylpropyl)-2-[2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyridine-8-carboxamide;[(E)-furan-2-ylmethylideneamino]thiourea;2-[(2E)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid;5-(1H-indol-5-ylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one;(4-methoxy-2,6-dimethylpyridin-1-ium-1-yl) N,N-dimethylcarbamate;1-methyl-3-nitro-5-(4-nitropyrazol-1-yl)-1,2,4-triazole (CID 172920369) is 3-(2,6-dimethylanilino)-N-(2-methylpropyl)-2-[2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyridine-8-carboxamide;[(E)-furan-2-ylmethylideneamino]thiourea;2-[(2E)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid;5-(1H-indol-5-ylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one;(4-methoxy-2,6-dimethylpyridin-1-ium-1-yl) N,N-dimethylcarbamate;1-methyl-3-nitro-5-(4-nitropyrazol-1-yl)-1,2,4-triazole.
What is the SMILES notation for 3-(2,6-dimethylanilino)-N-(2-methylpropyl)-2-[2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyridine-8-carboxamide;[(E)-furan-2-ylmethylideneamino]thiourea;2-[(2E)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid;5-(1H-indol-5-ylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one;(4-methoxy-2,6-dimethylpyridin-1-ium-1-yl) N,N-dimethylcarbamate;1-methyl-3-nitro-5-(4-nitropyrazol-1-yl)-1,2,4-triazole?
The canonical SMILES for 3-(2,6-dimethylanilino)-N-(2-methylpropyl)-2-[2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyridine-8-carboxamide;[(E)-furan-2-ylmethylideneamino]thiourea;2-[(2E)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid;5-(1H-indol-5-ylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one;(4-methoxy-2,6-dimethylpyridin-1-ium-1-yl) N,N-dimethylcarbamate;1-methyl-3-nitro-5-(4-nitropyrazol-1-yl)-1,2,4-triazole is COc1cc(C)[n+](OC(=O)N(C)C)c(C)c1.Cc1cccc(C)c1Nc1c(-c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)nc2c(C(=O)NCC(C)C)cccn12.Cn1nc([N+](=O)[O-])nc1-n1cc([N+](=O)[O-])cn1.NC(=S)N/N=C/c1ccco1.O=C(O)CC1S/C(=N/N=C/c2ccco2)NC1=O.O=C1C(Cc2ccc3[nH]ccc3c2)NC(=S)N1c1ccccc1.
What is the InChIKey of 3-(2,6-dimethylanilino)-N-(2-methylpropyl)-2-[2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyridine-8-carboxamide;[(E)-furan-2-ylmethylideneamino]thiourea;2-[(2E)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid;5-(1H-indol-5-ylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one;(4-methoxy-2,6-dimethylpyridin-1-ium-1-yl) N,N-dimethylcarbamate;1-methyl-3-nitro-5-(4-nitropyrazol-1-yl)-1,2,4-triazole?
The InChIKey is XVOZGDKCPFWKBO-KNEHADCDSA-N. The full InChI is InChI=1S/C34H33F3N6O3.C18H15N3OS.C11H17N2O3.C10H9N3O4S.C6H5N7O4.C6H7N3OS/c1-20(2)19-38-32(44)26-12-8-18-43-30(26)42-29(31(43)41-28-21(3)9-7-10-22(28)4)25-11-5-6-13-27(25)40-33(45)39-23-14-16-24(17-15-23)46-34(35,36)37;22-17-16(11-12-6-7-15-13(10-12)8-9-19-15)20-18(23)21(17)14-4-2-1-3-5-14;1-8-6-10(15-5)7-9(2)13(8)16-11(14)12(3)4;14-8(15)4-7-9(16)12-10(18-7)13-11-5-6-2-1-3-17-6;1-10-6(8-5(9-10)13(16)17)11-3-4(2-7-11)12(14)15;7-6(11)9-8-4-5-2-1-3-10-5/h5-18,20,41H,19H2,1-4H3,(H,38,44)(H2,39,40,45);1-10,16,19H,11H2,(H,20,23);6-7H,1-5H3;1-3,5,7H,4H2,(H,14,15)(H,12,13,16);2-3H,1H3;1-4H,(H3,7,9,11)/q;;+1;;;/b;;;11-5+;;8-4+.
What are the key properties of 3-(2,6-dimethylanilino)-N-(2-methylpropyl)-2-[2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyridine-8-carboxamide;[(E)-furan-2-ylmethylideneamino]thiourea;2-[(2E)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid;5-(1H-indol-5-ylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one;(4-methoxy-2,6-dimethylpyridin-1-ium-1-yl) N,N-dimethylcarbamate;1-methyl-3-nitro-5-(4-nitropyrazol-1-yl)-1,2,4-triazole?
3-(2,6-dimethylanilino)-N-(2-methylpropyl)-2-[2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyridine-8-carboxamide;[(E)-furan-2-ylmethylideneamino]thiourea;2-[(2E)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid;5-(1H-indol-5-ylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one;(4-methoxy-2,6-dimethylpyridin-1-ium-1-yl) N,N-dimethylcarbamate;1-methyl-3-nitro-5-(4-nitropyrazol-1-yl)-1,2,4-triazole has a molecular weight of 1852.97 g/mol, XLogP of 12.94, 23 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylanilino)-N-(2-methylpropyl)-2-[2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyridine-8-carboxamide;[(E)-furan-2-ylmethylideneamino]thiourea;2-[(2E)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid;5-(1H-indol-5-ylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one;(4-methoxy-2,6-dimethylpyridin-1-ium-1-yl) N,N-dimethylcarbamate;1-methyl-3-nitro-5-(4-nitropyrazol-1-yl)-1,2,4-triazole is sourced from PubChem (CID 172920369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).