4-(3H-benzimidazol-1-ium-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine;N-[5-[[4-(benzimidazol-1-yl)-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;4-N-[4-(benzimidazol-1-yl)-1,3,5-triazin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;1-N-[4-(benzimidazol-1-yl)-1,3,5-triazin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;4-chloro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine;1H-imidazo[4,5-b]pyridine

C102H106ClF2N42O12+ — CID 158458695

About 4-(3H-benzimidazol-1-ium-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine;N-[5-[[4-(benzimidazol-1-yl)-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;4-N-[4-(benzimidazol-1-yl)-1,3,5-triazin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;1-N-[4-(benzimidazol-1-yl)-1,3,5-triazin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;4-chloro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine;1H-imidazo[4,5-b]pyridine

4-(3H-benzimidazol-1-ium-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine;N-[5-[[4-(benzimidazol-1-yl)-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;4-N-[4-(benzimidazol-1-yl)-1,3,5-triazin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;1-N-[4-(benzimidazol-1-yl)-1,3,5-triazin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;4-chloro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine;1H-imidazo[4,5-b]pyridine (PubChem CID 158458695) has the molecular formula C102H106ClF2N42O12+ and a molecular weight of 2185.70 g/mol. Its IUPAC name is 4-(3H-benzimidazol-1-ium-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine;N-[5-[[4-(benzimidazol-1-yl)-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;4-N-[4-(benzimidazol-1-yl)-1,3,5-triazin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;1-N-[4-(benzimidazol-1-yl)-1,3,5-triazin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;4-chloro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine;1H-imidazo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 4-(3H-benzimidazol-1-ium-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine;N-[5-[[4-(benzimidazol-1-yl)-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;4-N-[4-(benzimidazol-1-yl)-1,3,5-triazin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;1-N-[4-(benzimidazol-1-yl)-1,3,5-triazin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;4-chloro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine;1H-imidazo[4,5-b]pyridine
• PubChem CID: 158458695
• Molecular Formula: C102H106ClF2N42O12+
• Molecular Weight: 2185.70 g/mol
• Exact Mass: 2183.86
• IUPAC Name: 4-(3H-benzimidazol-1-ium-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine;N-[5-[[4-(benzimidazol-1-yl)-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;4-N-[4-(benzimidazol-1-yl)-1,3,5-triazin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;1-N-[4-(benzimidazol-1-yl)-1,3,5-triazin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;4-chloro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine;1H-imidazo[4,5-b]pyridine
• SMILES: C=CC(=O)Nc1cc(Nc2ncnc(-n3cnc4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.COc1cc(F)c([N+](=O)[O-])cc1Nc1ncnc(-[n+]2c[nH]c3ccccc32)n1.COc1cc(F)c([N+](=O)[O-])cc1Nc1ncnc(Cl)n1.COc1cc(N(C)CCN(C)C)c(N)cc1Nc1ncnc(-n2cnc3ccccc32)n1.COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncnc(-n2cnc3ccccc32)n1.c1cnc2nc[nH]c2c1
• InChI: InChI=1S/C25H29N9O2.C22H25N9O3.C22H27N9O.C17H12FN7O3.C10H7ClFN5O3.C6H5N3/c1-6-23(35)29-18-13-19(22(36-5)14-21(18)33(4)12-11-32(2)3)30-24-26-15-27-25(31-24)34-16-28-17-9-7-8-10-20(17)34;1-28(2)9-10-29(3)18-12-20(34-4)16(11-19(18)31(32)33)26-21-23-13-24-22(27-21)30-14-25-15-7-5-6-8-17(15)30;1-29(2)9-10-30(3)19-12-20(32-4)17(11-15(19)23)27-21-24-13-25-22(28-21)31-14-26-16-7-5-6-8-18(16)31;1-28-15-6-10(18)14(25(26)27)7-12(15)22-16-19-8-20-17(23-16)24-9-21-11-4-2-3-5-13(11)24;1-20-8-2-5(12)7(17(18)19)3-6(8)15-10-14-4-13-9(11)16-10;1-2-5-6(7-3-1)9-4-8-5/h6-10,13-16H,1,11-12H2,2-5H3,(H,29,35)(H,26,27,30,31);5-8,11-14H,9-10H2,1-4H3,(H,23,24,26,27);5-8,11-14H,9-10,23H2,1-4H3,(H,24,25,27,28);2-9H,1H3,(H,19,20,22,23);2-4H,1H3,(H,13,14,15,16);1-4H,(H,7,8,9)/p+1
• InChIKey: VRTFRVCAWYAELD-UHFFFAOYSA-O
• XLogP: 14.21
• TPSA: 618.33 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 47
• Rotatable Bonds: 36
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2185.70
LogP ≤ 5	14.21
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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'}

Frequently Asked Questions

What is the IUPAC name of 4-(3H-benzimidazol-1-ium-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine;N-[5-[[4-(benzimidazol-1-yl)-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;4-N-[4-(benzimidazol-1-yl)-1,3,5-triazin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;1-N-[4-(benzimidazol-1-yl)-1,3,5-triazin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;4-chloro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine;1H-imidazo[4,5-b]pyridine?

The IUPAC name of 4-(3H-benzimidazol-1-ium-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine;N-[5-[[4-(benzimidazol-1-yl)-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;4-N-[4-(benzimidazol-1-yl)-1,3,5-triazin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;1-N-[4-(benzimidazol-1-yl)-1,3,5-triazin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;4-chloro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine;1H-imidazo[4,5-b]pyridine (CID 158458695) is 4-(3H-benzimidazol-1-ium-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine;N-[5-[[4-(benzimidazol-1-yl)-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;4-N-[4-(benzimidazol-1-yl)-1,3,5-triazin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;1-N-[4-(benzimidazol-1-yl)-1,3,5-triazin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;4-chloro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine;1H-imidazo[4,5-b]pyridine.

What is the SMILES notation for 4-(3H-benzimidazol-1-ium-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine;N-[5-[[4-(benzimidazol-1-yl)-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;4-N-[4-(benzimidazol-1-yl)-1,3,5-triazin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;1-N-[4-(benzimidazol-1-yl)-1,3,5-triazin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;4-chloro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine;1H-imidazo[4,5-b]pyridine?

The canonical SMILES for 4-(3H-benzimidazol-1-ium-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine;N-[5-[[4-(benzimidazol-1-yl)-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;4-N-[4-(benzimidazol-1-yl)-1,3,5-triazin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;1-N-[4-(benzimidazol-1-yl)-1,3,5-triazin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;4-chloro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine;1H-imidazo[4,5-b]pyridine is C=CC(=O)Nc1cc(Nc2ncnc(-n3cnc4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.COc1cc(F)c([N+](=O)[O-])cc1Nc1ncnc(-[n+]2c[nH]c3ccccc32)n1.COc1cc(F)c([N+](=O)[O-])cc1Nc1ncnc(Cl)n1.COc1cc(N(C)CCN(C)C)c(N)cc1Nc1ncnc(-n2cnc3ccccc32)n1.COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncnc(-n2cnc3ccccc32)n1.c1cnc2nc[nH]c2c1.

What is the InChIKey of 4-(3H-benzimidazol-1-ium-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine;N-[5-[[4-(benzimidazol-1-yl)-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;4-N-[4-(benzimidazol-1-yl)-1,3,5-triazin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;1-N-[4-(benzimidazol-1-yl)-1,3,5-triazin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;4-chloro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine;1H-imidazo[4,5-b]pyridine?

The InChIKey is VRTFRVCAWYAELD-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H29N9O2.C22H25N9O3.C22H27N9O.C17H12FN7O3.C10H7ClFN5O3.C6H5N3/c1-6-23(35)29-18-13-19(22(36-5)14-21(18)33(4)12-11-32(2)3)30-24-26-15-27-25(31-24)34-16-28-17-9-7-8-10-20(17)34;1-28(2)9-10-29(3)18-12-20(34-4)16(11-19(18)31(32)33)26-21-23-13-24-22(27-21)30-14-25-15-7-5-6-8-17(15)30;1-29(2)9-10-30(3)19-12-20(32-4)17(11-15(19)23)27-21-24-13-25-22(28-21)31-14-26-16-7-5-6-8-18(16)31;1-28-15-6-10(18)14(25(26)27)7-12(15)22-16-19-8-20-17(23-16)24-9-21-11-4-2-3-5-13(11)24;1-20-8-2-5(12)7(17(18)19)3-6(8)15-10-14-4-13-9(11)16-10;1-2-5-6(7-3-1)9-4-8-5/h6-10,13-16H,1,11-12H2,2-5H3,(H,29,35)(H,26,27,30,31);5-8,11-14H,9-10H2,1-4H3,(H,23,24,26,27);5-8,11-14H,9-10,23H2,1-4H3,(H,24,25,27,28);2-9H,1H3,(H,19,20,22,23);2-4H,1H3,(H,13,14,15,16);1-4H,(H,7,8,9)/p+1.

What are the key properties of 4-(3H-benzimidazol-1-ium-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine;N-[5-[[4-(benzimidazol-1-yl)-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;4-N-[4-(benzimidazol-1-yl)-1,3,5-triazin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;1-N-[4-(benzimidazol-1-yl)-1,3,5-triazin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;4-chloro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine;1H-imidazo[4,5-b]pyridine?

4-(3H-benzimidazol-1-ium-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine;N-[5-[[4-(benzimidazol-1-yl)-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;4-N-[4-(benzimidazol-1-yl)-1,3,5-triazin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;1-N-[4-(benzimidazol-1-yl)-1,3,5-triazin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;4-chloro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine;1H-imidazo[4,5-b]pyridine has a molecular weight of 2185.70 g/mol, XLogP of 14.21, 36 rotatable bonds, 9 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3H-benzimidazol-1-ium-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine;N-[5-[[4-(benzimidazol-1-yl)-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;4-N-[4-(benzimidazol-1-yl)-1,3,5-triazin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;1-N-[4-(benzimidazol-1-yl)-1,3,5-triazin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;4-chloro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine;1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 158458695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).