6-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2-methyl-1H-benzimidazole

C21H20F3N5O — CID 58243752

IUPAC6-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2-methyl-1H-benzimidazole
SMILESCCn1c(-c2ccc3nc(C)[nH]c3c2)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C21H20F3N5O/c1-5-29-19(12-6-7-16-17(8-12)26-11(2)25-16)27-28-20(29)21(3,4)30-18-14(23)9-13(22)10-15(18)24/h6-10H,5H2,1-4H3,(H,25,26)
InChIKeyQUEWWHDVZLFNBS-UHFFFAOYSA-N
MW415.42 g/mol
LogP4.88
Rot. Bonds5

About 6-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2-methyl-1H-benzimidazole

6-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2-methyl-1H-benzimidazole (PubChem CID 58243752) has the molecular formula C21H20F3N5O and a molecular weight of 415.42 g/mol. Its IUPAC name is 6-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2-methyl-1H-benzimidazole.

Molecular Properties

Compound Name6-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2-methyl-1H-benzimidazole
PubChem CID58243752
Molecular FormulaC21H20F3N5O
Molecular Weight415.42 g/mol
Exact Mass415.16
IUPAC Name6-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2-methyl-1H-benzimidazole
SMILESCCn1c(-c2ccc3nc(C)[nH]c3c2)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C21H20F3N5O/c1-5-29-19(12-6-7-16-17(8-12)26-11(2)25-16)27-28-20(29)21(3,4)30-18-14(23)9-13(22)10-15(18)24/h6-10H,5H2,1-4H3,(H,25,26)
InChIKeyQUEWWHDVZLFNBS-UHFFFAOYSA-N
XLogP4.88
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2H-benzotriazole
CID 58243713
4-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]aniline
CID 70247155
4-[5-[2-(2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]aniline
CID 70248999
4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide
CID 58244238
3-(2-ethylsulfonylphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
CID 58243950
3-(4-chloro-2-methoxyphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
CID 58243839
ethane;6-fluoro-2-methyl-1H-benzimidazole
CID 142961640
2-methyl-6-naphthalen-1-yl-1H-benzimidazole
CID 46951477
5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one
CID 58244125
1-ethyl-5-fluoro-N-[[2-methyl-5-(2-methyl-3H-benzimidazol-5-yl)phenyl]methyl]-N-propylindole-2-carboxamide
CID 70211828
3-chloro-4-[4-ethyl-5-[2-(4-fluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]aniline
CID 70247320
2-methyl-6-(2H-tetrazol-5-yl)-1H-benzimidazole
CID 861438

Frequently Asked Questions

What is the IUPAC name of 6-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2-methyl-1H-benzimidazole?
The IUPAC name of 6-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2-methyl-1H-benzimidazole (CID 58243752) is 6-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2-methyl-1H-benzimidazole.
What is the SMILES notation for 6-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2-methyl-1H-benzimidazole?
The canonical SMILES for 6-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2-methyl-1H-benzimidazole is CCn1c(-c2ccc3nc(C)[nH]c3c2)nnc1C(C)(C)Oc1c(F)cc(F)cc1F.
What is the InChIKey of 6-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2-methyl-1H-benzimidazole?
The InChIKey is QUEWWHDVZLFNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O/c1-5-29-19(12-6-7-16-17(8-12)26-11(2)25-16)27-28-20(29)21(3,4)30-18-14(23)9-13(22)10-15(18)24/h6-10H,5H2,1-4H3,(H,25,26).
What are the key properties of 6-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2-methyl-1H-benzimidazole?
6-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2-methyl-1H-benzimidazole has a molecular weight of 415.42 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2-methyl-1H-benzimidazole is sourced from PubChem (CID 58243752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).