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

C19H26N5S2+ — CID 7803299

IUPAC[(1S)-1-[4-benzyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium
SMILESCC[C@@H](c1nnc(SCc2csc(C)n2)n1Cc1ccccc1)[NH+](C)C
InChIInChI=1S/C19H25N5S2/c1-5-17(23(3)4)18-21-22-19(26-13-16-12-25-14(2)20-16)24(18)11-15-9-7-6-8-10-15/h6-10,12,17H,5,11,13H2,1-4H3/p+1/t17-/m0/s1
InChIKeyORAUGNODESZURY-KRWDZBQOSA-O
MW388.59 g/mol
LogP2.98
Rot. Bonds8

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

[(1S)-1-[4-benzyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium (PubChem CID 7803299) has the molecular formula C19H26N5S2+ and a molecular weight of 388.59 g/mol. Its IUPAC name is [(1S)-1-[4-benzyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-1-[4-benzyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium
PubChem CID7803299
Molecular FormulaC19H26N5S2+
Molecular Weight388.59 g/mol
Exact Mass388.16
IUPAC Name[(1S)-1-[4-benzyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium
SMILESCC[C@@H](c1nnc(SCc2csc(C)n2)n1Cc1ccccc1)[NH+](C)C
InChIInChI=1S/C19H25N5S2/c1-5-17(23(3)4)18-21-22-19(26-13-16-12-25-14(2)20-16)24(18)11-15-9-7-6-8-10-15/h6-10,12,17H,5,11,13H2,1-4H3/p+1/t17-/m0/s1
InChIKeyORAUGNODESZURY-KRWDZBQOSA-O
XLogP2.98
TPSA48.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.59
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

[(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
[(1R)-1-[4-benzyl-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7630468
[(1S)-1-[4-benzyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 2669723
[(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-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7252569
[(1R)-1-[5-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-benzyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7252607
3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
CID 78762775
[(1S)-1-[4-benzyl-5-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 2665634
4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
CID 2615977
[(1R)-1-[4-benzyl-5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 2665262
4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
CID 78763324

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-benzyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
The IUPAC name of [(1S)-1-[4-benzyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium (CID 7803299) is [(1S)-1-[4-benzyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium.
What is the SMILES notation for [(1S)-1-[4-benzyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
The canonical SMILES for [(1S)-1-[4-benzyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium is CC[C@@H](c1nnc(SCc2csc(C)n2)n1Cc1ccccc1)[NH+](C)C.
What is the InChIKey of [(1S)-1-[4-benzyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
The InChIKey is ORAUGNODESZURY-KRWDZBQOSA-O. The full InChI is InChI=1S/C19H25N5S2/c1-5-17(23(3)4)18-21-22-19(26-13-16-12-25-14(2)20-16)24(18)11-15-9-7-6-8-10-15/h6-10,12,17H,5,11,13H2,1-4H3/p+1/t17-/m0/s1.
What are the key properties of [(1S)-1-[4-benzyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
[(1S)-1-[4-benzyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium has a molecular weight of 388.59 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-benzyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium is sourced from PubChem (CID 7803299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).