7-chloro-2-(2-chloroethyl)-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole

C14H15Cl2N5 — CID 62117573

IUPAC7-chloro-2-(2-chloroethyl)-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
SMILESCC(c1nncn1C)n1c(CCCl)nc2cccc(Cl)c21
InChIInChI=1S/C14H15Cl2N5/c1-9(14-19-17-8-20(14)2)21-12(6-7-15)18-11-5-3-4-10(16)13(11)21/h3-5,8-9H,6-7H2,1-2H3
InChIKeyOFWPGSKGUIGFAM-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.21
Rot. Bonds4

About 7-chloro-2-(2-chloroethyl)-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole

7-chloro-2-(2-chloroethyl)-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole (PubChem CID 62117573) has the molecular formula C14H15Cl2N5 and a molecular weight of 324.22 g/mol. Its IUPAC name is 7-chloro-2-(2-chloroethyl)-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole.

Molecular Properties

Compound Name7-chloro-2-(2-chloroethyl)-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
PubChem CID62117573
Molecular FormulaC14H15Cl2N5
Molecular Weight324.22 g/mol
Exact Mass323.07
IUPAC Name7-chloro-2-(2-chloroethyl)-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
SMILESCC(c1nncn1C)n1c(CCCl)nc2cccc(Cl)c21
InChIInChI=1S/C14H15Cl2N5/c1-9(14-19-17-8-20(14)2)21-12(6-7-15)18-11-5-3-4-10(16)13(11)21/h3-5,8-9H,6-7H2,1-2H3
InChIKeyOFWPGSKGUIGFAM-UHFFFAOYSA-N
XLogP3.21
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(2-chloroethyl)-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole?
The IUPAC name of 7-chloro-2-(2-chloroethyl)-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole (CID 62117573) is 7-chloro-2-(2-chloroethyl)-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole.
What is the SMILES notation for 7-chloro-2-(2-chloroethyl)-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole?
The canonical SMILES for 7-chloro-2-(2-chloroethyl)-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole is CC(c1nncn1C)n1c(CCCl)nc2cccc(Cl)c21.
What is the InChIKey of 7-chloro-2-(2-chloroethyl)-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole?
The InChIKey is OFWPGSKGUIGFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N5/c1-9(14-19-17-8-20(14)2)21-12(6-7-15)18-11-5-3-4-10(16)13(11)21/h3-5,8-9H,6-7H2,1-2H3.
What are the key properties of 7-chloro-2-(2-chloroethyl)-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole?
7-chloro-2-(2-chloroethyl)-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole has a molecular weight of 324.22 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(2-chloroethyl)-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole is sourced from PubChem (CID 62117573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).