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

C14H15Cl2N5 — CID 104838504

IUPAC4-chloro-2-(1-chloroethyl)-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
SMILESCC(Cl)c1nc2c(Cl)cccc2n1CCc1ncn(C)n1
InChIInChI=1S/C14H15Cl2N5/c1-9(15)14-18-13-10(16)4-3-5-11(13)21(14)7-6-12-17-8-20(2)19-12/h3-5,8-9H,6-7H2,1-2H3
InChIKeyBKBUIGDIDWEHJZ-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.36
Rot. Bonds4

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

4-chloro-2-(1-chloroethyl)-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole (PubChem CID 104838504) has the molecular formula C14H15Cl2N5 and a molecular weight of 324.22 g/mol. Its IUPAC name is 4-chloro-2-(1-chloroethyl)-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole.

Molecular Properties

Compound Name4-chloro-2-(1-chloroethyl)-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
PubChem CID104838504
Molecular FormulaC14H15Cl2N5
Molecular Weight324.22 g/mol
Exact Mass323.07
IUPAC Name4-chloro-2-(1-chloroethyl)-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
SMILESCC(Cl)c1nc2c(Cl)cccc2n1CCc1ncn(C)n1
InChIInChI=1S/C14H15Cl2N5/c1-9(15)14-18-13-10(16)4-3-5-11(13)21(14)7-6-12-17-8-20(2)19-12/h3-5,8-9H,6-7H2,1-2H3
InChIKeyBKBUIGDIDWEHJZ-UHFFFAOYSA-N
XLogP3.36
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 ≤ 53.36
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

4-chloro-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine
CID 104837217
2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-diethylethanamine
CID 104837433
4-chloro-2-(1-chloroethyl)-1-[2-(1-methylimidazol-2-yl)ethyl]benzimidazole
CID 104837994
4-chloro-2-(1-chloroethyl)-1-(2-thiophen-2-ylethyl)benzimidazole
CID 104837422
4-chloro-2-(1-chloroethyl)-1-(5-methylhexyl)benzimidazole
CID 104838544
4-chloro-2-(1-chloroethyl)-1-(2-pyridin-3-ylethyl)benzimidazole
CID 104837724
4-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole
CID 113494147
4-chloro-2-(1-chloroethyl)-1-methylbenzimidazole
CID 104837313
4-chloro-2-(1-chloroethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole
CID 104838124
1-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-2-amine
CID 104837988
2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]ethylurea
CID 104838601
4-chloro-2-(1-chloroethyl)-1-[(3-chlorophenyl)methyl]benzimidazole
CID 104838055

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(1-chloroethyl)-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole?
The IUPAC name of 4-chloro-2-(1-chloroethyl)-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole (CID 104838504) is 4-chloro-2-(1-chloroethyl)-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole.
What is the SMILES notation for 4-chloro-2-(1-chloroethyl)-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole?
The canonical SMILES for 4-chloro-2-(1-chloroethyl)-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole is CC(Cl)c1nc2c(Cl)cccc2n1CCc1ncn(C)n1.
What is the InChIKey of 4-chloro-2-(1-chloroethyl)-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole?
The InChIKey is BKBUIGDIDWEHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N5/c1-9(15)14-18-13-10(16)4-3-5-11(13)21(14)7-6-12-17-8-20(2)19-12/h3-5,8-9H,6-7H2,1-2H3.
What are the key properties of 4-chloro-2-(1-chloroethyl)-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole?
4-chloro-2-(1-chloroethyl)-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole has a molecular weight of 324.22 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(1-chloroethyl)-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole is sourced from PubChem (CID 104838504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).