[(1R)-1-[4-benzyl-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium

C23H31N4OS+ — CID 7630468

IUPAC[(1R)-1-[4-benzyl-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium
SMILESCC[C@H](c1nnc(SCc2cc(C)ccc2OC)n1Cc1ccccc1)[NH+](C)C
InChIInChI=1S/C23H30N4OS/c1-6-20(26(3)4)22-24-25-23(27(22)15-18-10-8-7-9-11-18)29-16-19-14-17(2)12-13-21(19)28-5/h7-14,20H,6,15-16H2,1-5H3/p+1/t20-/m1/s1
InChIKeyOHJNSYBHWPYEAG-HXUWFJFHSA-O
MW411.60 g/mol
LogP3.53
Rot. Bonds9

About [(1R)-1-[4-benzyl-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium

[(1R)-1-[4-benzyl-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium (PubChem CID 7630468) has the molecular formula C23H31N4OS+ and a molecular weight of 411.60 g/mol. Its IUPAC name is [(1R)-1-[4-benzyl-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-1-[4-benzyl-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium
PubChem CID7630468
Molecular FormulaC23H31N4OS+
Molecular Weight411.60 g/mol
Exact Mass411.22
IUPAC Name[(1R)-1-[4-benzyl-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium
SMILESCC[C@H](c1nnc(SCc2cc(C)ccc2OC)n1Cc1ccccc1)[NH+](C)C
InChIInChI=1S/C23H30N4OS/c1-6-20(26(3)4)22-24-25-23(27(22)15-18-10-8-7-9-11-18)29-16-19-14-17(2)12-13-21(19)28-5/h7-14,20H,6,15-16H2,1-5H3/p+1/t20-/m1/s1
InChIKeyOHJNSYBHWPYEAG-HXUWFJFHSA-O
XLogP3.53
TPSA44.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.60
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R)-1-[4-benzyl-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium with MolForge

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Launch Full Analysis

Related Compounds

[(1S)-1-[4-benzyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7252569
[(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
[(1S)-1-[4-benzyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7803299
4-benzyl-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole
CID 31669267
[(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
[(1S)-1-[4-benzyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 2669723
5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1-(2-methylphenyl)tetrazole
CID 8944164
[(1S)-1-[4-benzyl-5-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 2665634
[(1R)-1-[4-benzyl-5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 2665262
[(1S)-1-[4-benzyl-5-[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 2668780
[(1S)-1-[4-benzyl-5-[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7252597

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[4-benzyl-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
The IUPAC name of [(1R)-1-[4-benzyl-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium (CID 7630468) is [(1R)-1-[4-benzyl-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium.
What is the SMILES notation for [(1R)-1-[4-benzyl-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
The canonical SMILES for [(1R)-1-[4-benzyl-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium is CC[C@H](c1nnc(SCc2cc(C)ccc2OC)n1Cc1ccccc1)[NH+](C)C.
What is the InChIKey of [(1R)-1-[4-benzyl-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
The InChIKey is OHJNSYBHWPYEAG-HXUWFJFHSA-O. The full InChI is InChI=1S/C23H30N4OS/c1-6-20(26(3)4)22-24-25-23(27(22)15-18-10-8-7-9-11-18)29-16-19-14-17(2)12-13-21(19)28-5/h7-14,20H,6,15-16H2,1-5H3/p+1/t20-/m1/s1.
What are the key properties of [(1R)-1-[4-benzyl-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
[(1R)-1-[4-benzyl-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium has a molecular weight of 411.60 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[4-benzyl-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium is sourced from PubChem (CID 7630468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).