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

C13H13ClFN5 — CID 62118868

IUPAC2-(2-chloroethyl)-4-fluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
SMILESCn1cnnc1Cn1c(CCCl)nc2c(F)cccc21
InChIInChI=1S/C13H13ClFN5/c1-19-8-16-18-12(19)7-20-10-4-2-3-9(15)13(10)17-11(20)5-6-14/h2-4,8H,5-7H2,1H3
InChIKeyFRUAJQBLZPMLJI-UHFFFAOYSA-N
MW293.73 g/mol
LogP2.13
Rot. Bonds4

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

2-(2-chloroethyl)-4-fluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole (PubChem CID 62118868) has the molecular formula C13H13ClFN5 and a molecular weight of 293.73 g/mol. Its IUPAC name is 2-(2-chloroethyl)-4-fluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-4-fluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
PubChem CID62118868
Molecular FormulaC13H13ClFN5
Molecular Weight293.73 g/mol
Exact Mass293.08
IUPAC Name2-(2-chloroethyl)-4-fluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
SMILESCn1cnnc1Cn1c(CCCl)nc2c(F)cccc21
InChIInChI=1S/C13H13ClFN5/c1-19-8-16-18-12(19)7-20-10-4-2-3-9(15)13(10)17-11(20)5-6-14/h2-4,8H,5-7H2,1H3
InChIKeyFRUAJQBLZPMLJI-UHFFFAOYSA-N
XLogP2.13
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.73
LogP ≤ 52.13
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 2-(2-chloroethyl)-4-fluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-4-fluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole (CID 62118868) is 2-(2-chloroethyl)-4-fluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-4-fluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-4-fluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole is Cn1cnnc1Cn1c(CCCl)nc2c(F)cccc21.
What is the InChIKey of 2-(2-chloroethyl)-4-fluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole?
The InChIKey is FRUAJQBLZPMLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN5/c1-19-8-16-18-12(19)7-20-10-4-2-3-9(15)13(10)17-11(20)5-6-14/h2-4,8H,5-7H2,1H3.
What are the key properties of 2-(2-chloroethyl)-4-fluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole?
2-(2-chloroethyl)-4-fluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole has a molecular weight of 293.73 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-4-fluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole is sourced from PubChem (CID 62118868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).