6-bromo-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole

C21H17BrF3N5O — CID 166556490

IUPAC6-bromo-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole
SMILESCn1cnnc1CC1(c2cccc(-c3nc4c(C(F)(F)F)cc(Br)cc4[nH]3)c2)COC1
InChIInChI=1S/C21H17BrF3N5O/c1-30-11-26-29-17(30)8-20(9-31-10-20)13-4-2-3-12(5-13)19-27-16-7-14(22)6-15(18(16)28-19)21(23,24)25/h2-7,11H,8-10H2,1H3,(H,27,28)
InChIKeyGRQYTKYWWASGDR-UHFFFAOYSA-N
MW492.30 g/mol
LogP4.65
Rot. Bonds4

About 6-bromo-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole

6-bromo-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole (PubChem CID 166556490) has the molecular formula C21H17BrF3N5O and a molecular weight of 492.30 g/mol. Its IUPAC name is 6-bromo-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name6-bromo-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole
PubChem CID166556490
Molecular FormulaC21H17BrF3N5O
Molecular Weight492.30 g/mol
Exact Mass491.06
IUPAC Name6-bromo-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole
SMILESCn1cnnc1CC1(c2cccc(-c3nc4c(C(F)(F)F)cc(Br)cc4[nH]3)c2)COC1
InChIInChI=1S/C21H17BrF3N5O/c1-30-11-26-29-17(30)8-20(9-31-10-20)13-4-2-3-12(5-13)19-27-16-7-14(22)6-15(18(16)28-19)21(23,24)25/h2-7,11H,8-10H2,1H3,(H,27,28)
InChIKeyGRQYTKYWWASGDR-UHFFFAOYSA-N
XLogP4.65
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.30
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole?
The IUPAC name of 6-bromo-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole (CID 166556490) is 6-bromo-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole.
What is the SMILES notation for 6-bromo-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole?
The canonical SMILES for 6-bromo-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole is Cn1cnnc1CC1(c2cccc(-c3nc4c(C(F)(F)F)cc(Br)cc4[nH]3)c2)COC1.
What is the InChIKey of 6-bromo-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole?
The InChIKey is GRQYTKYWWASGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrF3N5O/c1-30-11-26-29-17(30)8-20(9-31-10-20)13-4-2-3-12(5-13)19-27-16-7-14(22)6-15(18(16)28-19)21(23,24)25/h2-7,11H,8-10H2,1H3,(H,27,28).
What are the key properties of 6-bromo-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole?
6-bromo-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole has a molecular weight of 492.30 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole is sourced from PubChem (CID 166556490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).