[(1S)-1-[4-benzyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium

C22H28FN4OS+ — CID 7252569

IUPAC[(1S)-1-[4-benzyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium
SMILESCC[C@@H](c1nnc(SCc2ccc(OC)c(F)c2)n1Cc1ccccc1)[NH+](C)C
InChIInChI=1S/C22H27FN4OS/c1-5-19(26(2)3)21-24-25-22(27(21)14-16-9-7-6-8-10-16)29-15-17-11-12-20(28-4)18(23)13-17/h6-13,19H,5,14-15H2,1-4H3/p+1/t19-/m0/s1
InChIKeyDPHLHQFBGAHLIW-IBGZPJMESA-O
MW415.56 g/mol
LogP3.36
Rot. Bonds9

About [(1S)-1-[4-benzyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium

[(1S)-1-[4-benzyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium (PubChem CID 7252569) has the molecular formula C22H28FN4OS+ and a molecular weight of 415.56 g/mol. Its IUPAC name is [(1S)-1-[4-benzyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-1-[4-benzyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium
PubChem CID7252569
Molecular FormulaC22H28FN4OS+
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Name[(1S)-1-[4-benzyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium
SMILESCC[C@@H](c1nnc(SCc2ccc(OC)c(F)c2)n1Cc1ccccc1)[NH+](C)C
InChIInChI=1S/C22H27FN4OS/c1-5-19(26(2)3)21-24-25-22(27(21)14-16-9-7-6-8-10-16)29-15-17-11-12-20(28-4)18(23)13-17/h6-13,19H,5,14-15H2,1-4H3/p+1/t19-/m0/s1
InChIKeyDPHLHQFBGAHLIW-IBGZPJMESA-O
XLogP3.36
TPSA44.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S)-1-[4-benzyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium with MolForge

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Related Compounds

[(1R)-1-[4-benzyl-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7630468
4-benzyl-3-cyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 7989066
[(1R)-1-[4-benzyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7252513
[(1R)-1-[4-benzyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7803297
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 2633551
[(1S)-1-[4-benzyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7803299
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 7841206
[(1S)-1-[4-benzyl-5-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7252496
[(1R)-1-[4-benzyl-5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 2665262
[(1R)-1-[5-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-benzyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7252607
[(1S)-1-[4-benzyl-5-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 2665634
3-[4-benzyl-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 32794171

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-benzyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
The IUPAC name of [(1S)-1-[4-benzyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium (CID 7252569) is [(1S)-1-[4-benzyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium.
What is the SMILES notation for [(1S)-1-[4-benzyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
The canonical SMILES for [(1S)-1-[4-benzyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium is CC[C@@H](c1nnc(SCc2ccc(OC)c(F)c2)n1Cc1ccccc1)[NH+](C)C.
What is the InChIKey of [(1S)-1-[4-benzyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
The InChIKey is DPHLHQFBGAHLIW-IBGZPJMESA-O. The full InChI is InChI=1S/C22H27FN4OS/c1-5-19(26(2)3)21-24-25-22(27(21)14-16-9-7-6-8-10-16)29-15-17-11-12-20(28-4)18(23)13-17/h6-13,19H,5,14-15H2,1-4H3/p+1/t19-/m0/s1.
What are the key properties of [(1S)-1-[4-benzyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
[(1S)-1-[4-benzyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium has a molecular weight of 415.56 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-benzyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium is sourced from PubChem (CID 7252569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).