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

C13H13Cl2N5 — CID 62117938

IUPAC5-chloro-2-(2-chloroethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
SMILESCn1cnnc1Cn1c(CCCl)nc2cc(Cl)ccc21
InChIInChI=1S/C13H13Cl2N5/c1-19-8-16-18-13(19)7-20-11-3-2-9(15)6-10(11)17-12(20)4-5-14/h2-3,6,8H,4-5,7H2,1H3
InChIKeyMZPYQSADJDYOND-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.65
Rot. Bonds4

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

5-chloro-2-(2-chloroethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole (PubChem CID 62117938) has the molecular formula C13H13Cl2N5 and a molecular weight of 310.19 g/mol. Its IUPAC name is 5-chloro-2-(2-chloroethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole.

Molecular Properties

Compound Name5-chloro-2-(2-chloroethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
PubChem CID62117938
Molecular FormulaC13H13Cl2N5
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name5-chloro-2-(2-chloroethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
SMILESCn1cnnc1Cn1c(CCCl)nc2cc(Cl)ccc21
InChIInChI=1S/C13H13Cl2N5/c1-19-8-16-18-13(19)7-20-11-3-2-9(15)6-10(11)17-12(20)4-5-14/h2-3,6,8H,4-5,7H2,1H3
InChIKeyMZPYQSADJDYOND-UHFFFAOYSA-N
XLogP2.65
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.65
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)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 55135622
5-bromo-2-(chloromethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 62117759
5-bromo-2-(2-chloroethyl)-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
CID 63330507
2-(2-chloroethyl)-4-fluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 62118868
5-chloro-2-(2-chloroethyl)-1-[(2-methylpyrazol-3-yl)methyl]benzimidazole
CID 63302249
5-chloro-2-(2-chloroethyl)-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
CID 62119224
5-chloro-2-(2-chloroethyl)-1-(2-propan-2-yloxyethyl)benzimidazole
CID 113450562
6-chloro-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-benzimidazole-2-thione
CID 62117376
3-[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 43666496
2-[[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
CID 106375855
5-[[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole
CID 63280502
6-bromo-2-(chloromethyl)-5-fluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 116739016

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-chloroethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole?
The IUPAC name of 5-chloro-2-(2-chloroethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole (CID 62117938) is 5-chloro-2-(2-chloroethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole.
What is the SMILES notation for 5-chloro-2-(2-chloroethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole?
The canonical SMILES for 5-chloro-2-(2-chloroethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole is Cn1cnnc1Cn1c(CCCl)nc2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-2-(2-chloroethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole?
The InChIKey is MZPYQSADJDYOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N5/c1-19-8-16-18-13(19)7-20-11-3-2-9(15)6-10(11)17-12(20)4-5-14/h2-3,6,8H,4-5,7H2,1H3.
What are the key properties of 5-chloro-2-(2-chloroethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole?
5-chloro-2-(2-chloroethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole has a molecular weight of 310.19 g/mol, XLogP of 2.65, 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-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole is sourced from PubChem (CID 62117938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).