[(1R)-1-[4-benzyl-5-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium

C22H28FN4S+ — CID 7252494

IUPAC[(1R)-1-[4-benzyl-5-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
SMILESCC[C@H](c1nnc(S[C@H](C)c2ccc(F)cc2)n1Cc1ccccc1)[NH+](C)C
InChIInChI=1S/C22H27FN4S/c1-5-20(26(3)4)21-24-25-22(27(21)15-17-9-7-6-8-10-17)28-16(2)18-11-13-19(23)14-12-18/h6-14,16,20H,5,15H2,1-4H3/p+1/t16-,20-/m1/s1
InChIKeyOPSRNFIKFBSDIE-OXQOHEQNSA-O
MW399.56 g/mol
LogP3.91
Rot. Bonds8

About [(1R)-1-[4-benzyl-5-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium

[(1R)-1-[4-benzyl-5-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium (PubChem CID 7252494) has the molecular formula C22H28FN4S+ and a molecular weight of 399.56 g/mol. Its IUPAC name is [(1R)-1-[4-benzyl-5-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-1-[4-benzyl-5-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
PubChem CID7252494
Molecular FormulaC22H28FN4S+
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name[(1R)-1-[4-benzyl-5-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
SMILESCC[C@H](c1nnc(S[C@H](C)c2ccc(F)cc2)n1Cc1ccccc1)[NH+](C)C
InChIInChI=1S/C22H27FN4S/c1-5-20(26(3)4)21-24-25-22(27(21)15-17-9-7-6-8-10-17)28-16(2)18-11-13-19(23)14-12-18/h6-14,16,20H,5,15H2,1-4H3/p+1/t16-,20-/m1/s1
InChIKeyOPSRNFIKFBSDIE-OXQOHEQNSA-O
XLogP3.91
TPSA35.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[4-benzyl-5-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
The IUPAC name of [(1R)-1-[4-benzyl-5-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium (CID 7252494) is [(1R)-1-[4-benzyl-5-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium.
What is the SMILES notation for [(1R)-1-[4-benzyl-5-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
The canonical SMILES for [(1R)-1-[4-benzyl-5-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium is CC[C@H](c1nnc(S[C@H](C)c2ccc(F)cc2)n1Cc1ccccc1)[NH+](C)C.
What is the InChIKey of [(1R)-1-[4-benzyl-5-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
The InChIKey is OPSRNFIKFBSDIE-OXQOHEQNSA-O. The full InChI is InChI=1S/C22H27FN4S/c1-5-20(26(3)4)21-24-25-22(27(21)15-17-9-7-6-8-10-17)28-16(2)18-11-13-19(23)14-12-18/h6-14,16,20H,5,15H2,1-4H3/p+1/t16-,20-/m1/s1.
What are the key properties of [(1R)-1-[4-benzyl-5-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
[(1R)-1-[4-benzyl-5-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium has a molecular weight of 399.56 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[4-benzyl-5-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium is sourced from PubChem (CID 7252494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).