1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6,7-difluorobenzimidazol-2-amine

C12H12F2N6 — CID 106302379

IUPAC1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6,7-difluorobenzimidazol-2-amine
SMILESCCn1cnnc1Cn1c(N)nc2ccc(F)c(F)c21
InChIInChI=1S/C12H12F2N6/c1-2-19-6-16-18-9(19)5-20-11-8(17-12(20)15)4-3-7(13)10(11)14/h3-4,6H,2,5H2,1H3,(H2,15,17)
InChIKeyZTHWGODMVXZDCS-UHFFFAOYSA-N
MW278.27 g/mol
LogP1.56
Rot. Bonds3

About 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6,7-difluorobenzimidazol-2-amine

1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6,7-difluorobenzimidazol-2-amine (PubChem CID 106302379) has the molecular formula C12H12F2N6 and a molecular weight of 278.27 g/mol. Its IUPAC name is 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6,7-difluorobenzimidazol-2-amine.

Molecular Properties

Compound Name1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6,7-difluorobenzimidazol-2-amine
PubChem CID106302379
Molecular FormulaC12H12F2N6
Molecular Weight278.27 g/mol
Exact Mass278.11
IUPAC Name1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6,7-difluorobenzimidazol-2-amine
SMILESCCn1cnnc1Cn1c(N)nc2ccc(F)c(F)c21
InChIInChI=1S/C12H12F2N6/c1-2-19-6-16-18-9(19)5-20-11-8(17-12(20)15)4-3-7(13)10(11)14/h3-4,6H,2,5H2,1H3,(H2,15,17)
InChIKeyZTHWGODMVXZDCS-UHFFFAOYSA-N
XLogP1.56
TPSA74.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-6,7-difluorobenzimidazol-2-amine
CID 115990853
1-[(1,5-dimethylpyrazol-4-yl)methyl]-6,7-difluorobenzimidazol-2-amine
CID 106035579
6,7-difluoro-1-(2,3,3-trimethylbutyl)benzimidazol-2-amine
CID 83143531
6,7-difluoro-1-(2-methylsulfanylpropyl)benzimidazol-2-amine
CID 113466697
3-(2-amino-6,7-difluorobenzimidazol-1-yl)-2,2-dimethylpropanamide
CID 106278489
1-[(4-ethylmorpholin-2-yl)methyl]-6,7-difluorobenzimidazol-2-amine
CID 114400774
6,7-difluoro-1-methylbenzimidazol-2-amine
CID 62532542
methyl 2-(2-amino-6,7-difluorobenzimidazol-1-yl)acetate
CID 62532038
6,7-difluoro-1-[2-(1-methylimidazol-2-yl)ethyl]benzimidazol-2-amine
CID 62533220
2-(chloromethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-fluoro-5-iodobenzimidazole
CID 106303000
6,7-difluoro-1-(2-phenylethyl)benzimidazol-2-amine
CID 62531704
1-ethyl-6,7-difluorobenzimidazole
CID 54758749

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6,7-difluorobenzimidazol-2-amine?
The IUPAC name of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6,7-difluorobenzimidazol-2-amine (CID 106302379) is 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6,7-difluorobenzimidazol-2-amine.
What is the SMILES notation for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6,7-difluorobenzimidazol-2-amine?
The canonical SMILES for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6,7-difluorobenzimidazol-2-amine is CCn1cnnc1Cn1c(N)nc2ccc(F)c(F)c21.
What is the InChIKey of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6,7-difluorobenzimidazol-2-amine?
The InChIKey is ZTHWGODMVXZDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N6/c1-2-19-6-16-18-9(19)5-20-11-8(17-12(20)15)4-3-7(13)10(11)14/h3-4,6H,2,5H2,1H3,(H2,15,17).
What are the key properties of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6,7-difluorobenzimidazol-2-amine?
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6,7-difluorobenzimidazol-2-amine has a molecular weight of 278.27 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6,7-difluorobenzimidazol-2-amine is sourced from PubChem (CID 106302379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).