2-(2-chloroethyl)-5-fluoro-6-methyl-1-[2-(triazol-1-yl)ethyl]benzimidazole

C14H15ClFN5 — CID 103593950

IUPAC2-(2-chloroethyl)-5-fluoro-6-methyl-1-[2-(triazol-1-yl)ethyl]benzimidazole
SMILESCc1cc2c(cc1F)nc(CCCl)n2CCn1ccnn1
InChIInChI=1S/C14H15ClFN5/c1-10-8-13-12(9-11(10)16)18-14(2-3-15)21(13)7-6-20-5-4-17-19-20/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyZNACOPWTROSBLD-UHFFFAOYSA-N
MW307.76 g/mol
LogP2.56
Rot. Bonds5

About 2-(2-chloroethyl)-5-fluoro-6-methyl-1-[2-(triazol-1-yl)ethyl]benzimidazole

2-(2-chloroethyl)-5-fluoro-6-methyl-1-[2-(triazol-1-yl)ethyl]benzimidazole (PubChem CID 103593950) has the molecular formula C14H15ClFN5 and a molecular weight of 307.76 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-fluoro-6-methyl-1-[2-(triazol-1-yl)ethyl]benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-fluoro-6-methyl-1-[2-(triazol-1-yl)ethyl]benzimidazole
PubChem CID103593950
Molecular FormulaC14H15ClFN5
Molecular Weight307.76 g/mol
Exact Mass307.10
IUPAC Name2-(2-chloroethyl)-5-fluoro-6-methyl-1-[2-(triazol-1-yl)ethyl]benzimidazole
SMILESCc1cc2c(cc1F)nc(CCCl)n2CCn1ccnn1
InChIInChI=1S/C14H15ClFN5/c1-10-8-13-12(9-11(10)16)18-14(2-3-15)21(13)7-6-20-5-4-17-19-20/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyZNACOPWTROSBLD-UHFFFAOYSA-N
XLogP2.56
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 52.56
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-fluoro-1-(4-methoxybutyl)-6-methylbenzimidazole
CID 103593579
2-(2-chloroethyl)-5-fluoro-6-methyl-1-(3-methylsulfonylpropyl)benzimidazole
CID 103593576
2-(2-chloroethyl)-1-(2-cyclopropylethyl)-5-fluoro-6-methylbenzimidazole
CID 103593824
N-[2-[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]ethyl]methanesulfonamide
CID 103593423
5-[[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-1,2-oxazole
CID 106420528
2-(2-chloroethyl)-5-fluoro-1-[2-(furan-2-yl)ethyl]-6-methylbenzimidazole
CID 103593513
2-(2-chloroethyl)-5-fluoro-6-methyl-1-(2-methylsulfanylpropyl)benzimidazole
CID 103593965
2-(2-chloroethyl)-1-(cyclohexylmethyl)-5-fluoro-6-methylbenzimidazole
CID 103593396
2-(2-chloroethyl)-5-fluoro-6-methyl-1-[(3-methylthiophen-2-yl)methyl]benzimidazole
CID 103593857
3-[[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-1,2,4-oxadiazole
CID 106407005
2-(2-chloroethyl)-1-(3,3-dimethylbutan-2-yl)-5-fluoro-6-methylbenzimidazole
CID 103593961
2-(chloromethyl)-5-fluoro-6-methyl-1-(4,4,4-trifluorobutyl)benzimidazole
CID 103593897

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-5-fluoro-6-methyl-1-[2-(triazol-1-yl)ethyl]benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-5-fluoro-6-methyl-1-[2-(triazol-1-yl)ethyl]benzimidazole (CID 103593950) is 2-(2-chloroethyl)-5-fluoro-6-methyl-1-[2-(triazol-1-yl)ethyl]benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-5-fluoro-6-methyl-1-[2-(triazol-1-yl)ethyl]benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-5-fluoro-6-methyl-1-[2-(triazol-1-yl)ethyl]benzimidazole is Cc1cc2c(cc1F)nc(CCCl)n2CCn1ccnn1.
What is the InChIKey of 2-(2-chloroethyl)-5-fluoro-6-methyl-1-[2-(triazol-1-yl)ethyl]benzimidazole?
The InChIKey is ZNACOPWTROSBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFN5/c1-10-8-13-12(9-11(10)16)18-14(2-3-15)21(13)7-6-20-5-4-17-19-20/h4-5,8-9H,2-3,6-7H2,1H3.
What are the key properties of 2-(2-chloroethyl)-5-fluoro-6-methyl-1-[2-(triazol-1-yl)ethyl]benzimidazole?
2-(2-chloroethyl)-5-fluoro-6-methyl-1-[2-(triazol-1-yl)ethyl]benzimidazole has a molecular weight of 307.76 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5-fluoro-6-methyl-1-[2-(triazol-1-yl)ethyl]benzimidazole is sourced from PubChem (CID 103593950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).