3-(benzylsulfanylmethyl)-4-[(1S)-1-phenylethyl]-1H-1,2,4-triazole-5-thione

C18H19N3S2 — CID 27518493

IUPAC3-(benzylsulfanylmethyl)-4-[(1S)-1-phenylethyl]-1H-1,2,4-triazole-5-thione
SMILESC[C@@H](c1ccccc1)n1c(CSCc2ccccc2)n[nH]c1=S
InChIInChI=1S/C18H19N3S2/c1-14(16-10-6-3-7-11-16)21-17(19-20-18(21)22)13-23-12-15-8-4-2-5-9-15/h2-11,14H,12-13H2,1H3,(H,20,22)/t14-/m0/s1
InChIKeyYVSVSHCBILHZFQ-AWEZNQCLSA-N
MW341.51 g/mol
LogP4.98
Rot. Bonds6

About 3-(benzylsulfanylmethyl)-4-[(1S)-1-phenylethyl]-1H-1,2,4-triazole-5-thione

3-(benzylsulfanylmethyl)-4-[(1S)-1-phenylethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 27518493) has the molecular formula C18H19N3S2 and a molecular weight of 341.51 g/mol. Its IUPAC name is 3-(benzylsulfanylmethyl)-4-[(1S)-1-phenylethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(benzylsulfanylmethyl)-4-[(1S)-1-phenylethyl]-1H-1,2,4-triazole-5-thione
PubChem CID27518493
Molecular FormulaC18H19N3S2
Molecular Weight341.51 g/mol
Exact Mass341.10
IUPAC Name3-(benzylsulfanylmethyl)-4-[(1S)-1-phenylethyl]-1H-1,2,4-triazole-5-thione
SMILESC[C@@H](c1ccccc1)n1c(CSCc2ccccc2)n[nH]c1=S
InChIInChI=1S/C18H19N3S2/c1-14(16-10-6-3-7-11-16)21-17(19-20-18(21)22)13-23-12-15-8-4-2-5-9-15/h2-11,14H,12-13H2,1H3,(H,20,22)/t14-/m0/s1
InChIKeyYVSVSHCBILHZFQ-AWEZNQCLSA-N
XLogP4.98
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.51
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(benzylsulfanylmethyl)-4-[(1R)-1-phenylethyl]-1H-1,2,4-triazole-5-thione
CID 27518494
3-(phenylsulfanylmethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390215
4-[(1S)-1-phenylethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 752428
4-[(1S)-1-phenylethyl]-3-(2-phenylethyl)-1H-1,2,4-triazol-5-one
CID 95211288
3-(4-chlorophenyl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 2945404
3-ethyl-4-[1-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
CID 66243245
4-[1-(3-bromophenyl)ethyl]-3-propyl-1H-1,2,4-triazole-5-thione
CID 54967693
3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 2764242
4-(2-methylpropyl)-3-(phenylsulfanylmethyl)-1H-1,2,4-triazole-5-thione
CID 115391031
4-amino-3-[(2R)-2-phenylpropyl]-1H-1,2,4-triazole-5-thione
CID 2478603
3-(5-tert-butyl-1H-pyrazol-3-yl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 2982389
4-benzyl-3-ethyl-1H-1,2,4-triazole-5-thione
CID 13402331

Frequently Asked Questions

What is the IUPAC name of 3-(benzylsulfanylmethyl)-4-[(1S)-1-phenylethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(benzylsulfanylmethyl)-4-[(1S)-1-phenylethyl]-1H-1,2,4-triazole-5-thione (CID 27518493) is 3-(benzylsulfanylmethyl)-4-[(1S)-1-phenylethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(benzylsulfanylmethyl)-4-[(1S)-1-phenylethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(benzylsulfanylmethyl)-4-[(1S)-1-phenylethyl]-1H-1,2,4-triazole-5-thione is C[C@@H](c1ccccc1)n1c(CSCc2ccccc2)n[nH]c1=S.
What is the InChIKey of 3-(benzylsulfanylmethyl)-4-[(1S)-1-phenylethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is YVSVSHCBILHZFQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19N3S2/c1-14(16-10-6-3-7-11-16)21-17(19-20-18(21)22)13-23-12-15-8-4-2-5-9-15/h2-11,14H,12-13H2,1H3,(H,20,22)/t14-/m0/s1.
What are the key properties of 3-(benzylsulfanylmethyl)-4-[(1S)-1-phenylethyl]-1H-1,2,4-triazole-5-thione?
3-(benzylsulfanylmethyl)-4-[(1S)-1-phenylethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 341.51 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylsulfanylmethyl)-4-[(1S)-1-phenylethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 27518493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).