[(1R)-1-[4-benzyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]propyl]-dimethylazanium

C25H29N4S+ — CID 7252513

IUPAC[(1R)-1-[4-benzyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]propyl]-dimethylazanium
SMILESCC[C@H](c1nnc(SCc2cccc3ccccc23)n1Cc1ccccc1)[NH+](C)C
InChIInChI=1S/C25H28N4S/c1-4-23(28(2)3)24-26-27-25(29(24)17-19-11-6-5-7-12-19)30-18-21-15-10-14-20-13-8-9-16-22(20)21/h5-16,23H,4,17-18H2,1-3H3/p+1/t23-/m1/s1
InChIKeyXDWSAKVQMIDCBM-HSZRJFAPSA-O
MW417.60 g/mol
LogP4.37
Rot. Bonds8

About [(1R)-1-[4-benzyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]propyl]-dimethylazanium

[(1R)-1-[4-benzyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]propyl]-dimethylazanium (PubChem CID 7252513) has the molecular formula C25H29N4S+ and a molecular weight of 417.60 g/mol. Its IUPAC name is [(1R)-1-[4-benzyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]propyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-1-[4-benzyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]propyl]-dimethylazanium
PubChem CID7252513
Molecular FormulaC25H29N4S+
Molecular Weight417.60 g/mol
Exact Mass417.21
IUPAC Name[(1R)-1-[4-benzyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]propyl]-dimethylazanium
SMILESCC[C@H](c1nnc(SCc2cccc3ccccc23)n1Cc1ccccc1)[NH+](C)C
InChIInChI=1S/C25H28N4S/c1-4-23(28(2)3)24-26-27-25(29(24)17-19-11-6-5-7-12-19)30-18-21-15-10-14-20-13-8-9-16-22(20)21/h5-16,23H,4,17-18H2,1-3H3/p+1/t23-/m1/s1
InChIKeyXDWSAKVQMIDCBM-HSZRJFAPSA-O
XLogP4.37
TPSA35.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

4-benzyl-3-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 7988898
[(1S)-1-[4-benzyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7803299
[(1R)-1-[4-benzyl-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7630468
[(1R)-1-[4-benzyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7803297
[(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-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7252496
3-(naphthalen-1-ylmethylsulfanyl)-5-propan-2-yl-4-propyl-1,2,4-triazole
CID 17298621
[(1S)-1-[4-benzyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7252569
[(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-(naphthalen-1-ylmethylsulfanyl)-5-propan-2-yl-1,2,4-triazol-4-amine
CID 7746504
[(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-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 2669723

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[4-benzyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
The IUPAC name of [(1R)-1-[4-benzyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]propyl]-dimethylazanium (CID 7252513) is [(1R)-1-[4-benzyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]propyl]-dimethylazanium.
What is the SMILES notation for [(1R)-1-[4-benzyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
The canonical SMILES for [(1R)-1-[4-benzyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]propyl]-dimethylazanium is CC[C@H](c1nnc(SCc2cccc3ccccc23)n1Cc1ccccc1)[NH+](C)C.
What is the InChIKey of [(1R)-1-[4-benzyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
The InChIKey is XDWSAKVQMIDCBM-HSZRJFAPSA-O. The full InChI is InChI=1S/C25H28N4S/c1-4-23(28(2)3)24-26-27-25(29(24)17-19-11-6-5-7-12-19)30-18-21-15-10-14-20-13-8-9-16-22(20)21/h5-16,23H,4,17-18H2,1-3H3/p+1/t23-/m1/s1.
What are the key properties of [(1R)-1-[4-benzyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
[(1R)-1-[4-benzyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]propyl]-dimethylazanium has a molecular weight of 417.60 g/mol, XLogP of 4.37, 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-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]propyl]-dimethylazanium is sourced from PubChem (CID 7252513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).