2-[(1S)-1-[4-(2,4-difluorophenyl)triazol-1-yl]ethyl]-1H-benzimidazole

C17H13F2N5 — CID 96580722

IUPAC2-[(1S)-1-[4-(2,4-difluorophenyl)triazol-1-yl]ethyl]-1H-benzimidazole
SMILESC[C@@H](c1nc2ccccc2[nH]1)n1cc(-c2ccc(F)cc2F)nn1
InChIInChI=1S/C17H13F2N5/c1-10(17-20-14-4-2-3-5-15(14)21-17)24-9-16(22-23-24)12-7-6-11(18)8-13(12)19/h2-10H,1H3,(H,20,21)/t10-/m0/s1
InChIKeySBGXPFSKXBDSEV-JTQLQIEISA-N
MW325.32 g/mol
LogP3.71
Rot. Bonds3

About 2-[(1S)-1-[4-(2,4-difluorophenyl)triazol-1-yl]ethyl]-1H-benzimidazole

2-[(1S)-1-[4-(2,4-difluorophenyl)triazol-1-yl]ethyl]-1H-benzimidazole (PubChem CID 96580722) has the molecular formula C17H13F2N5 and a molecular weight of 325.32 g/mol. Its IUPAC name is 2-[(1S)-1-[4-(2,4-difluorophenyl)triazol-1-yl]ethyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[(1S)-1-[4-(2,4-difluorophenyl)triazol-1-yl]ethyl]-1H-benzimidazole
PubChem CID96580722
Molecular FormulaC17H13F2N5
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name2-[(1S)-1-[4-(2,4-difluorophenyl)triazol-1-yl]ethyl]-1H-benzimidazole
SMILESC[C@@H](c1nc2ccccc2[nH]1)n1cc(-c2ccc(F)cc2F)nn1
InChIInChI=1S/C17H13F2N5/c1-10(17-20-14-4-2-3-5-15(14)21-17)24-9-16(22-23-24)12-7-6-11(18)8-13(12)19/h2-10H,1H3,(H,20,21)/t10-/m0/s1
InChIKeySBGXPFSKXBDSEV-JTQLQIEISA-N
XLogP3.71
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[4-(2,4-difluorophenyl)triazol-1-yl]ethyl]-1H-benzimidazole
CID 70779544
5-[1-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]triazol-4-yl]-2-methoxybenzoic acid
CID 97125750
4-[1-(1H-benzimidazol-2-yl)ethyl]-1,2,4-triazolidine-3,5-dione
CID 107409781
2-propan-2-yl-1H-benzimidazole
CID 22121
bis(2-(2,4-difluorophenyl)quinoline);iridium
CID 175385280
1-[1-(1H-benzimidazol-2-yl)ethyl]piperidine-2,6-dione
CID 60975490
2-[1-(3,5-dimethylpiperidin-1-yl)ethyl]-1H-benzimidazole
CID 82336437
1-[1-(1H-benzimidazol-2-yl)ethyl]azepane-2,7-dione
CID 60975345
2-[4-(2,4-difluorophenyl)triazol-1-yl]phenol
CID 122501213
2-[4-[1-(2,4-difluorophenyl)ethyl]-1,4-diazepan-1-yl]-1H-benzimidazole
CID 86892522
2-(2,5-difluorophenyl)-1H-benzimidazole
CID 43348986
(1S)-1-(1H-benzimidazol-2-yl)ethanol
CID 139074850

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[4-(2,4-difluorophenyl)triazol-1-yl]ethyl]-1H-benzimidazole?
The IUPAC name of 2-[(1S)-1-[4-(2,4-difluorophenyl)triazol-1-yl]ethyl]-1H-benzimidazole (CID 96580722) is 2-[(1S)-1-[4-(2,4-difluorophenyl)triazol-1-yl]ethyl]-1H-benzimidazole.
What is the SMILES notation for 2-[(1S)-1-[4-(2,4-difluorophenyl)triazol-1-yl]ethyl]-1H-benzimidazole?
The canonical SMILES for 2-[(1S)-1-[4-(2,4-difluorophenyl)triazol-1-yl]ethyl]-1H-benzimidazole is C[C@@H](c1nc2ccccc2[nH]1)n1cc(-c2ccc(F)cc2F)nn1.
What is the InChIKey of 2-[(1S)-1-[4-(2,4-difluorophenyl)triazol-1-yl]ethyl]-1H-benzimidazole?
The InChIKey is SBGXPFSKXBDSEV-JTQLQIEISA-N. The full InChI is InChI=1S/C17H13F2N5/c1-10(17-20-14-4-2-3-5-15(14)21-17)24-9-16(22-23-24)12-7-6-11(18)8-13(12)19/h2-10H,1H3,(H,20,21)/t10-/m0/s1.
What are the key properties of 2-[(1S)-1-[4-(2,4-difluorophenyl)triazol-1-yl]ethyl]-1H-benzimidazole?
2-[(1S)-1-[4-(2,4-difluorophenyl)triazol-1-yl]ethyl]-1H-benzimidazole has a molecular weight of 325.32 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[4-(2,4-difluorophenyl)triazol-1-yl]ethyl]-1H-benzimidazole is sourced from PubChem (CID 96580722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).