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

C22H28FN4S+ — CID 7252492

IUPAC[(1S)-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-UZLBHIALSA-O
MW399.56 g/mol
LogP3.91
Rot. Bonds8

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

[(1S)-1-[4-benzyl-5-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium (PubChem CID 7252492) has the molecular formula C22H28FN4S+ and a molecular weight of 399.56 g/mol. Its IUPAC name is [(1S)-1-[4-benzyl-5-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-1-[4-benzyl-5-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
PubChem CID7252492
Molecular FormulaC22H28FN4S+
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name[(1S)-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-UZLBHIALSA-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

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

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Related Compounds

2-[(5-benzyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 1021236
3-Benzylsulfanyl-5-cyclohexyl-4-ethyl-4H-[1,2,4]triazole
CID 865738
3-[(3,4-difluorobenzyl)sulfanyl]-4-(4-fluorobenzyl)-5-(trifluoromethyl)-4H-1,2,4-triazole
CID 4522913
N-benzyl-2-[(4-ethyl-5-{[(4-fluorobenzyl)sulfanyl]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1022006
N-benzyl-2-[(4-ethyl-5-{[(4-methylbenzyl)sulfanyl]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1022009
2-[(4-allyl-5-{[(4-methylbenzyl)sulfanyl]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide
CID 1022012
2-({4-allyl-5-[(benzylsulfanyl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-benzylacetamide
CID 1022013
N-(1-{4-ethyl-5-[(4-methylbenzyl)sulfanyl]-4H-1,2,4-triazol-3-yl}-2-phenylethyl)-4-fluorobenzenesulfonamide
CID 4615445
4-Ethyl-3-(3-methyl-benzylsulfanyl)-5-phenyl-4H-[1,2,4]triazole
CID 5222901
2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 16512290
N-cyclohexyl-2-{[5-(2-fluorophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 6463821
N-cyclohexyl-2-{[4-ethyl-5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 6495832

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-benzyl-5-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
The IUPAC name of [(1S)-1-[4-benzyl-5-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium (CID 7252492) is [(1S)-1-[4-benzyl-5-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium.
What is the SMILES notation for [(1S)-1-[4-benzyl-5-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
The canonical SMILES for [(1S)-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 [(1S)-1-[4-benzyl-5-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
The InChIKey is OPSRNFIKFBSDIE-UZLBHIALSA-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 [(1S)-1-[4-benzyl-5-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
[(1S)-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 [(1S)-1-[4-benzyl-5-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium is sourced from PubChem (CID 7252492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).