1-(3,4-dichlorophenyl)-2-[3-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-2-iminobenzimidazol-1-yl]ethanol;1-(3,4-dichlorophenyl)-2-(2-imino-3-prop-2-ynylbenzimidazol-1-yl)ethanol

C43H36Cl4FN9O2 — CID 167680004

About 1-(3,4-dichlorophenyl)-2-[3-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-2-iminobenzimidazol-1-yl]ethanol;1-(3,4-dichlorophenyl)-2-(2-imino-3-prop-2-ynylbenzimidazol-1-yl)ethanol

1-(3,4-dichlorophenyl)-2-[3-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-2-iminobenzimidazol-1-yl]ethanol;1-(3,4-dichlorophenyl)-2-(2-imino-3-prop-2-ynylbenzimidazol-1-yl)ethanol (PubChem CID 167680004) has the molecular formula C43H36Cl4FN9O2 and a molecular weight of 871.63 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-2-[3-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-2-iminobenzimidazol-1-yl]ethanol;1-(3,4-dichlorophenyl)-2-(2-imino-3-prop-2-ynylbenzimidazol-1-yl)ethanol.

Molecular Properties

• Compound Name: 1-(3,4-dichlorophenyl)-2-[3-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-2-iminobenzimidazol-1-yl]ethanol;1-(3,4-dichlorophenyl)-2-(2-imino-3-prop-2-ynylbenzimidazol-1-yl)ethanol
• PubChem CID: 167680004
• Molecular Formula: C43H36Cl4FN9O2
• Molecular Weight: 871.63 g/mol
• Exact Mass: 869.17
• IUPAC Name: 1-(3,4-dichlorophenyl)-2-[3-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-2-iminobenzimidazol-1-yl]ethanol;1-(3,4-dichlorophenyl)-2-(2-imino-3-prop-2-ynylbenzimidazol-1-yl)ethanol
• SMILES: [H]/N=c1/n(Cc2cn(Cc3cccc(F)c3)nn2)c2ccccc2n1CC(O)c1ccc(Cl)c(Cl)c1.[H]/N=c1\n(CC#C)c2ccccc2n1CC(O)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C25H21Cl2FN6O.C18H15Cl2N3O/c26-20-9-8-17(11-21(20)27)24(35)15-34-23-7-2-1-6-22(23)33(25(34)29)14-19-13-32(31-30-19)12-16-4-3-5-18(28)10-16;1-2-9-22-15-5-3-4-6-16(15)23(18(22)21)11-17(24)12-7-8-13(19)14(20)10-12/h1-11,13,24,29,35H,12,14-15H2;1,3-8,10,17,21,24H,9,11H2/b29-25-;21-18+
• InChIKey: VJULGGYTMOPWJV-OEBIXELHSA-N
• XLogP: 8.39
• TPSA: 138.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.63
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-2-[3-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-2-iminobenzimidazol-1-yl]ethanol;1-(3,4-dichlorophenyl)-2-(2-imino-3-prop-2-ynylbenzimidazol-1-yl)ethanol?

The IUPAC name of 1-(3,4-dichlorophenyl)-2-[3-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-2-iminobenzimidazol-1-yl]ethanol;1-(3,4-dichlorophenyl)-2-(2-imino-3-prop-2-ynylbenzimidazol-1-yl)ethanol (CID 167680004) is 1-(3,4-dichlorophenyl)-2-[3-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-2-iminobenzimidazol-1-yl]ethanol;1-(3,4-dichlorophenyl)-2-(2-imino-3-prop-2-ynylbenzimidazol-1-yl)ethanol.

What is the SMILES notation for 1-(3,4-dichlorophenyl)-2-[3-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-2-iminobenzimidazol-1-yl]ethanol;1-(3,4-dichlorophenyl)-2-(2-imino-3-prop-2-ynylbenzimidazol-1-yl)ethanol?

The canonical SMILES for 1-(3,4-dichlorophenyl)-2-[3-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-2-iminobenzimidazol-1-yl]ethanol;1-(3,4-dichlorophenyl)-2-(2-imino-3-prop-2-ynylbenzimidazol-1-yl)ethanol is [H]/N=c1/n(Cc2cn(Cc3cccc(F)c3)nn2)c2ccccc2n1CC(O)c1ccc(Cl)c(Cl)c1.[H]/N=c1\n(CC#C)c2ccccc2n1CC(O)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 1-(3,4-dichlorophenyl)-2-[3-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-2-iminobenzimidazol-1-yl]ethanol;1-(3,4-dichlorophenyl)-2-(2-imino-3-prop-2-ynylbenzimidazol-1-yl)ethanol?

The InChIKey is VJULGGYTMOPWJV-OEBIXELHSA-N. The full InChI is InChI=1S/C25H21Cl2FN6O.C18H15Cl2N3O/c26-20-9-8-17(11-21(20)27)24(35)15-34-23-7-2-1-6-22(23)33(25(34)29)14-19-13-32(31-30-19)12-16-4-3-5-18(28)10-16;1-2-9-22-15-5-3-4-6-16(15)23(18(22)21)11-17(24)12-7-8-13(19)14(20)10-12/h1-11,13,24,29,35H,12,14-15H2;1,3-8,10,17,21,24H,9,11H2/b29-25-;21-18+.

What are the key properties of 1-(3,4-dichlorophenyl)-2-[3-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-2-iminobenzimidazol-1-yl]ethanol;1-(3,4-dichlorophenyl)-2-(2-imino-3-prop-2-ynylbenzimidazol-1-yl)ethanol?

1-(3,4-dichlorophenyl)-2-[3-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-2-iminobenzimidazol-1-yl]ethanol;1-(3,4-dichlorophenyl)-2-(2-imino-3-prop-2-ynylbenzimidazol-1-yl)ethanol has a molecular weight of 871.63 g/mol, XLogP of 8.39, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dichlorophenyl)-2-[3-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-2-iminobenzimidazol-1-yl]ethanol;1-(3,4-dichlorophenyl)-2-(2-imino-3-prop-2-ynylbenzimidazol-1-yl)ethanol is sourced from PubChem (CID 167680004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).