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

C13H13ClFN5 — CID 80686060

IUPAC2-(chloromethyl)-4-fluoro-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
SMILESCn1cnc(CCn2c(CCl)nc3c(F)cccc32)n1
InChIInChI=1S/C13H13ClFN5/c1-19-8-16-11(18-19)5-6-20-10-4-2-3-9(15)13(10)17-12(20)7-14/h2-4,8H,5-7H2,1H3
InChIKeyKQNFDQRTGQEFDE-UHFFFAOYSA-N
MW293.73 g/mol
LogP2.29
Rot. Bonds4

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

2-(chloromethyl)-4-fluoro-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole (PubChem CID 80686060) has the molecular formula C13H13ClFN5 and a molecular weight of 293.73 g/mol. Its IUPAC name is 2-(chloromethyl)-4-fluoro-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-4-fluoro-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
PubChem CID80686060
Molecular FormulaC13H13ClFN5
Molecular Weight293.73 g/mol
Exact Mass293.08
IUPAC Name2-(chloromethyl)-4-fluoro-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
SMILESCn1cnc(CCn2c(CCl)nc3c(F)cccc32)n1
InChIInChI=1S/C13H13ClFN5/c1-19-8-16-11(18-19)5-6-20-10-4-2-3-9(15)13(10)17-12(20)7-14/h2-4,8H,5-7H2,1H3
InChIKeyKQNFDQRTGQEFDE-UHFFFAOYSA-N
XLogP2.29
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 ≤ 52.29
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-(chloromethyl)-4-fluoro-1-(2-pyridin-2-ylethyl)benzimidazole
CID 60789969
2-(chloromethyl)-4-fluoro-1-pentylbenzimidazole
CID 54920921
2-(chloromethyl)-4-fluoro-1-(2,2,2-trifluoroethyl)benzimidazole
CID 60789839
2-(chloromethyl)-5-iodo-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
CID 80686278
4-chloro-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine
CID 104837217
4-[2-[2-(chloromethyl)-4-fluorobenzimidazol-1-yl]ethyl]thiomorpholine
CID 106326548
2-(chloromethyl)-4-fluoro-1-[(3-methylcyclopentyl)methyl]benzimidazole
CID 107414406
2-(2-chloroethyl)-4-fluoro-1-(3,3,3-trifluoropropyl)benzimidazole
CID 55174174
2-(2-chloroethyl)-4-fluoro-1-(2-methylsulfinylethyl)benzimidazole
CID 113480256
2-(2-chloroethyl)-4-fluoro-1-(5-methylhexyl)benzimidazole
CID 115326562
4-chloro-2-(1-chloroethyl)-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
CID 104838504
2-(chloromethyl)-4-fluoro-1-[(2-methoxy-4-pyridinyl)methyl]benzimidazole
CID 62989294

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-fluoro-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole?
The IUPAC name of 2-(chloromethyl)-4-fluoro-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole (CID 80686060) is 2-(chloromethyl)-4-fluoro-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-4-fluoro-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole?
The canonical SMILES for 2-(chloromethyl)-4-fluoro-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole is Cn1cnc(CCn2c(CCl)nc3c(F)cccc32)n1.
What is the InChIKey of 2-(chloromethyl)-4-fluoro-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole?
The InChIKey is KQNFDQRTGQEFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN5/c1-19-8-16-11(18-19)5-6-20-10-4-2-3-9(15)13(10)17-12(20)7-14/h2-4,8H,5-7H2,1H3.
What are the key properties of 2-(chloromethyl)-4-fluoro-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole?
2-(chloromethyl)-4-fluoro-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole has a molecular weight of 293.73 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-fluoro-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole is sourced from PubChem (CID 80686060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).