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

C14H15Cl2N5 — CID 62119224

IUPAC5-chloro-2-(2-chloroethyl)-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
SMILESCC(c1nncn1C)n1c(CCCl)nc2cc(Cl)ccc21
InChIInChI=1S/C14H15Cl2N5/c1-9(14-19-17-8-20(14)2)21-12-4-3-10(16)7-11(12)18-13(21)5-6-15/h3-4,7-9H,5-6H2,1-2H3
InChIKeyBJLRTPNLWRLEMC-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.21
Rot. Bonds4

About 5-chloro-2-(2-chloroethyl)-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole

5-chloro-2-(2-chloroethyl)-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole (PubChem CID 62119224) has the molecular formula C14H15Cl2N5 and a molecular weight of 324.22 g/mol. Its IUPAC name is 5-chloro-2-(2-chloroethyl)-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole.

Molecular Properties

Compound Name5-chloro-2-(2-chloroethyl)-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
PubChem CID62119224
Molecular FormulaC14H15Cl2N5
Molecular Weight324.22 g/mol
Exact Mass323.07
IUPAC Name5-chloro-2-(2-chloroethyl)-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
SMILESCC(c1nncn1C)n1c(CCCl)nc2cc(Cl)ccc21
InChIInChI=1S/C14H15Cl2N5/c1-9(14-19-17-8-20(14)2)21-12-4-3-10(16)7-11(12)18-13(21)5-6-15/h3-4,7-9H,5-6H2,1-2H3
InChIKeyBJLRTPNLWRLEMC-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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Related Compounds

2-(2-chloroethyl)-5-iodo-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
CID 66082053
7-chloro-2-(2-chloroethyl)-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
CID 62117573
5-chloro-2-(2-chloroethyl)-1-(3-methylbutan-2-yl)benzimidazole
CID 43666604
5-chloro-2-(2-chloroethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 62117938
5-chloro-2-(2-chloroethyl)-1-(1-pyridin-2-ylethyl)benzimidazole
CID 43667590
6-chloro-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine
CID 115470575
6-chloro-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 62117745
2-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)ethanamine
CID 46310662
2-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)ethanol
CID 83868113
5-chloro-2-(2-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole
CID 79778423
5-chloro-2-(2-chloroethyl)-1-(2-propan-2-yloxyethyl)benzimidazole
CID 113450562
6-chloro-2-(2-chloroethyl)-1-(4-methylpentan-2-yl)benzimidazole
CID 113316284

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-chloroethyl)-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole?
The IUPAC name of 5-chloro-2-(2-chloroethyl)-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole (CID 62119224) is 5-chloro-2-(2-chloroethyl)-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole.
What is the SMILES notation for 5-chloro-2-(2-chloroethyl)-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole?
The canonical SMILES for 5-chloro-2-(2-chloroethyl)-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole is CC(c1nncn1C)n1c(CCCl)nc2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-2-(2-chloroethyl)-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole?
The InChIKey is BJLRTPNLWRLEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N5/c1-9(14-19-17-8-20(14)2)21-12-4-3-10(16)7-11(12)18-13(21)5-6-15/h3-4,7-9H,5-6H2,1-2H3.
What are the key properties of 5-chloro-2-(2-chloroethyl)-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole?
5-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 5-chloro-2-(2-chloroethyl)-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole is sourced from PubChem (CID 62119224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).