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

C42H34Cl4FN9O2 — CID 167558916

IUPAC1-(3,4-dichlorophenyl)-2-[3-[[1-(4-fluorophenyl)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(-c3ccc(F)cc3)nn2)c2ccccc2n1CC(O)c1ccc(Cl)c(Cl)c1.[H]/N=c1\n(CC#C)c2ccccc2n1CC(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H19Cl2FN6O.C18H15Cl2N3O/c25-19-10-5-15(11-20(19)26)23(34)14-32-22-4-2-1-3-21(22)31(24(32)28)12-17-13-33(30-29-17)18-8-6-16(27)7-9-18;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/h1-11,13,23,28,34H,12,14H2;1,3-8,10,17,21,24H,9,11H2/b28-24-;21-18+
InChIKeyDJNVBJXFRVDTHB-IHNSFBMNSA-N
MW857.61 g/mol
LogP8.33
Rot. Bonds10

About 1-(3,4-dichlorophenyl)-2-[3-[[1-(4-fluorophenyl)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-(4-fluorophenyl)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 167558916) has the molecular formula C42H34Cl4FN9O2 and a molecular weight of 857.61 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-2-[3-[[1-(4-fluorophenyl)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 Name1-(3,4-dichlorophenyl)-2-[3-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-2-iminobenzimidazol-1-yl]ethanol;1-(3,4-dichlorophenyl)-2-(2-imino-3-prop-2-ynylbenzimidazol-1-yl)ethanol
PubChem CID167558916
Molecular FormulaC42H34Cl4FN9O2
Molecular Weight857.61 g/mol
Exact Mass855.16
IUPAC Name1-(3,4-dichlorophenyl)-2-[3-[[1-(4-fluorophenyl)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(-c3ccc(F)cc3)nn2)c2ccccc2n1CC(O)c1ccc(Cl)c(Cl)c1.[H]/N=c1\n(CC#C)c2ccccc2n1CC(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H19Cl2FN6O.C18H15Cl2N3O/c25-19-10-5-15(11-20(19)26)23(34)14-32-22-4-2-1-3-21(22)31(24(32)28)12-17-13-33(30-29-17)18-8-6-16(27)7-9-18;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/h1-11,13,23,28,34H,12,14H2;1,3-8,10,17,21,24H,9,11H2/b28-24-;21-18+
InChIKeyDJNVBJXFRVDTHB-IHNSFBMNSA-N
XLogP8.33
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.61
LogP ≤ 58.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-2-[3-[[1-(4-fluorophenyl)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-(4-fluorophenyl)triazol-4-yl]methyl]-2-iminobenzimidazol-1-yl]ethanol;1-(3,4-dichlorophenyl)-2-(2-imino-3-prop-2-ynylbenzimidazol-1-yl)ethanol (CID 167558916) is 1-(3,4-dichlorophenyl)-2-[3-[[1-(4-fluorophenyl)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-(4-fluorophenyl)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-(4-fluorophenyl)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(-c3ccc(F)cc3)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-(4-fluorophenyl)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 DJNVBJXFRVDTHB-IHNSFBMNSA-N. The full InChI is InChI=1S/C24H19Cl2FN6O.C18H15Cl2N3O/c25-19-10-5-15(11-20(19)26)23(34)14-32-22-4-2-1-3-21(22)31(24(32)28)12-17-13-33(30-29-17)18-8-6-16(27)7-9-18;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/h1-11,13,23,28,34H,12,14H2;1,3-8,10,17,21,24H,9,11H2/b28-24-;21-18+.
What are the key properties of 1-(3,4-dichlorophenyl)-2-[3-[[1-(4-fluorophenyl)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-(4-fluorophenyl)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 857.61 g/mol, XLogP of 8.33, 10 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-(4-fluorophenyl)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 167558916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).