1-[[(2S)-oxetan-2-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzimidazole

C14H12F3N5O — CID 175727251

IUPAC1-[[(2S)-oxetan-2-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzimidazole
SMILESFC(F)(F)c1nc(-c2ccc3c(c2)ncn3C[C@@H]2CCO2)n[nH]1
InChIInChI=1S/C14H12F3N5O/c15-14(16,17)13-19-12(20-21-13)8-1-2-11-10(5-8)18-7-22(11)6-9-3-4-23-9/h1-2,5,7,9H,3-4,6H2,(H,19,20,21)/t9-/m0/s1
InChIKeyDPXSNVVBZSCAKW-VIFPVBQESA-N
MW323.28 g/mol
LogP2.63
Rot. Bonds3

About 1-[[(2S)-oxetan-2-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzimidazole

1-[[(2S)-oxetan-2-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzimidazole (PubChem CID 175727251) has the molecular formula C14H12F3N5O and a molecular weight of 323.28 g/mol. Its IUPAC name is 1-[[(2S)-oxetan-2-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzimidazole.

Molecular Properties

Compound Name1-[[(2S)-oxetan-2-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzimidazole
PubChem CID175727251
Molecular FormulaC14H12F3N5O
Molecular Weight323.28 g/mol
Exact Mass323.10
IUPAC Name1-[[(2S)-oxetan-2-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzimidazole
SMILESFC(F)(F)c1nc(-c2ccc3c(c2)ncn3C[C@@H]2CCO2)n[nH]1
InChIInChI=1S/C14H12F3N5O/c15-14(16,17)13-19-12(20-21-13)8-1-2-11-10(5-8)18-7-22(11)6-9-3-4-23-9/h1-2,5,7,9H,3-4,6H2,(H,19,20,21)/t9-/m0/s1
InChIKeyDPXSNVVBZSCAKW-VIFPVBQESA-N
XLogP2.63
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-oxetan-2-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzimidazole?
The IUPAC name of 1-[[(2S)-oxetan-2-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzimidazole (CID 175727251) is 1-[[(2S)-oxetan-2-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzimidazole.
What is the SMILES notation for 1-[[(2S)-oxetan-2-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzimidazole?
The canonical SMILES for 1-[[(2S)-oxetan-2-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzimidazole is FC(F)(F)c1nc(-c2ccc3c(c2)ncn3C[C@@H]2CCO2)n[nH]1.
What is the InChIKey of 1-[[(2S)-oxetan-2-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzimidazole?
The InChIKey is DPXSNVVBZSCAKW-VIFPVBQESA-N. The full InChI is InChI=1S/C14H12F3N5O/c15-14(16,17)13-19-12(20-21-13)8-1-2-11-10(5-8)18-7-22(11)6-9-3-4-23-9/h1-2,5,7,9H,3-4,6H2,(H,19,20,21)/t9-/m0/s1.
What are the key properties of 1-[[(2S)-oxetan-2-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzimidazole?
1-[[(2S)-oxetan-2-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzimidazole has a molecular weight of 323.28 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-oxetan-2-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzimidazole is sourced from PubChem (CID 175727251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).