4,6-difluoro-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine

C12H12F2N6 — CID 115508823

IUPAC4,6-difluoro-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine
SMILESCC(c1nncn1C)n1c(N)nc2c(F)cc(F)cc21
InChIInChI=1S/C12H12F2N6/c1-6(11-18-16-5-19(11)2)20-9-4-7(13)3-8(14)10(9)17-12(20)15/h3-6H,1-2H3,(H2,15,17)
InChIKeySAYACUSAOWQFNN-UHFFFAOYSA-N
MW278.27 g/mol
LogP1.63
Rot. Bonds2

About 4,6-difluoro-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine

4,6-difluoro-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine (PubChem CID 115508823) has the molecular formula C12H12F2N6 and a molecular weight of 278.27 g/mol. Its IUPAC name is 4,6-difluoro-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine.

Molecular Properties

Compound Name4,6-difluoro-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine
PubChem CID115508823
Molecular FormulaC12H12F2N6
Molecular Weight278.27 g/mol
Exact Mass278.11
IUPAC Name4,6-difluoro-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine
SMILESCC(c1nncn1C)n1c(N)nc2c(F)cc(F)cc21
InChIInChI=1S/C12H12F2N6/c1-6(11-18-16-5-19(11)2)20-9-4-7(13)3-8(14)10(9)17-12(20)15/h3-6H,1-2H3,(H2,15,17)
InChIKeySAYACUSAOWQFNN-UHFFFAOYSA-N
XLogP1.63
TPSA74.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-chloro-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine
CID 115470575
4,6-difluoro-1-[1-(furan-2-yl)ethyl]benzimidazol-2-amine
CID 115508677
1-(1-ethylsulfanylpropan-2-yl)-4,6-difluorobenzimidazol-2-amine
CID 113499218
methyl 2-(2-amino-4,6-difluorobenzimidazol-1-yl)propanoate
CID 113325619
2-(1-chloroethyl)-4,6-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 115509436
methyl 2-(2-amino-4,6-difluorobenzimidazol-1-yl)-3-methylbutanoate
CID 115508780
4,6-difluoro-1-(1-pyrazol-1-ylpropan-2-yl)benzimidazol-2-amine
CID 115508707
4,6-difluoro-1-(2,4,6-trifluorophenyl)benzimidazol-2-amine
CID 115508935
1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]tetrazol-5-amine
CID 79506412
4,6-difluoro-1-(2,3,3-trimethylbutyl)benzimidazol-2-amine
CID 83143532
1-(difluoromethyl)-4,6-difluoro-2-methylbenzimidazole
CID 175742678
4,6-difluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazol-2-amine
CID 115508892

Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine?
The IUPAC name of 4,6-difluoro-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine (CID 115508823) is 4,6-difluoro-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine.
What is the SMILES notation for 4,6-difluoro-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine?
The canonical SMILES for 4,6-difluoro-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine is CC(c1nncn1C)n1c(N)nc2c(F)cc(F)cc21.
What is the InChIKey of 4,6-difluoro-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine?
The InChIKey is SAYACUSAOWQFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N6/c1-6(11-18-16-5-19(11)2)20-9-4-7(13)3-8(14)10(9)17-12(20)15/h3-6H,1-2H3,(H2,15,17).
What are the key properties of 4,6-difluoro-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine?
4,6-difluoro-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine has a molecular weight of 278.27 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine is sourced from PubChem (CID 115508823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).