2-(1-chloroethyl)-4,6-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole

C13H12ClF2N5 — CID 115509436

IUPAC2-(1-chloroethyl)-4,6-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
SMILESCC(Cl)c1nc2c(F)cc(F)cc2n1Cc1nncn1C
InChIInChI=1S/C13H12ClF2N5/c1-7(14)13-18-12-9(16)3-8(15)4-10(12)21(13)5-11-19-17-6-20(11)2/h3-4,6-7H,5H2,1-2H3
InChIKeyOCUUQYRSOSNLBO-UHFFFAOYSA-N
MW311.72 g/mol
LogP2.79
Rot. Bonds3

About 2-(1-chloroethyl)-4,6-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole

2-(1-chloroethyl)-4,6-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole (PubChem CID 115509436) has the molecular formula C13H12ClF2N5 and a molecular weight of 311.72 g/mol. Its IUPAC name is 2-(1-chloroethyl)-4,6-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-4,6-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
PubChem CID115509436
Molecular FormulaC13H12ClF2N5
Molecular Weight311.72 g/mol
Exact Mass311.07
IUPAC Name2-(1-chloroethyl)-4,6-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
SMILESCC(Cl)c1nc2c(F)cc(F)cc2n1Cc1nncn1C
InChIInChI=1S/C13H12ClF2N5/c1-7(14)13-18-12-9(16)3-8(15)4-10(12)21(13)5-11-19-17-6-20(11)2/h3-4,6-7H,5H2,1-2H3
InChIKeyOCUUQYRSOSNLBO-UHFFFAOYSA-N
XLogP2.79
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.72
LogP ≤ 52.79
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-(1-chloroethyl)-4,6-difluoro-1-(3-methylsulfonylpropyl)benzimidazole
CID 115509367
3-[[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 106406767
2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]ethyl carbamate
CID 83205268
2-(1-chloroethyl)-1-[(5-chlorothiophen-2-yl)methyl]-4,6-difluorobenzimidazole
CID 115509551
1-[(5-bromothiophen-2-yl)methyl]-2-(1-chloroethyl)-4,6-difluorobenzimidazole
CID 115509554
methyl 2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]acetate
CID 113325656
4,6-difluoro-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine
CID 115508823
6-chloro-2-(1-chloroethyl)-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
CID 115471528
6-bromo-2-(chloromethyl)-5-fluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 116739016
2-(chloromethyl)-4,6-difluoro-1-(2-methylpropyl)benzimidazole
CID 115509041
2-(1-chloroethyl)-4,6-difluoro-1-(2,2,3,3-tetramethylcyclopropyl)benzimidazole
CID 115509619
2-(2-chloroethyl)-4-fluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 62118868

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-4,6-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-4,6-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole (CID 115509436) is 2-(1-chloroethyl)-4,6-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-4,6-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-4,6-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole is CC(Cl)c1nc2c(F)cc(F)cc2n1Cc1nncn1C.
What is the InChIKey of 2-(1-chloroethyl)-4,6-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole?
The InChIKey is OCUUQYRSOSNLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF2N5/c1-7(14)13-18-12-9(16)3-8(15)4-10(12)21(13)5-11-19-17-6-20(11)2/h3-4,6-7H,5H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-4,6-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole?
2-(1-chloroethyl)-4,6-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole has a molecular weight of 311.72 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-4,6-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole is sourced from PubChem (CID 115509436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).