3-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione

C20H23N3S — CID 676125

IUPAC3-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCC(C)Cc1ccc([C@H](C)c2n[nH]c(=S)n2-c2ccccc2)cc1
InChIInChI=1S/C20H23N3S/c1-14(2)13-16-9-11-17(12-10-16)15(3)19-21-22-20(24)23(19)18-7-5-4-6-8-18/h4-12,14-15H,13H2,1-3H3,(H,22,24)/t15-/m0/s1
InChIKeyVGICELBGKHQNDQ-HNNXBMFYSA-N
MW337.49 g/mol
LogP5.28
Rot. Bonds5

About 3-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione

3-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 676125) has the molecular formula C20H23N3S and a molecular weight of 337.49 g/mol. Its IUPAC name is 3-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID676125
Molecular FormulaC20H23N3S
Molecular Weight337.49 g/mol
Exact Mass337.16
IUPAC Name3-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCC(C)Cc1ccc([C@H](C)c2n[nH]c(=S)n2-c2ccccc2)cc1
InChIInChI=1S/C20H23N3S/c1-14(2)13-16-9-11-17(12-10-16)15(3)19-21-22-20(24)23(19)18-7-5-4-6-8-18/h4-12,14-15H,13H2,1-3H3,(H,22,24)/t15-/m0/s1
InChIKeyVGICELBGKHQNDQ-HNNXBMFYSA-N
XLogP5.28
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.49
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methoxyphenyl)-3-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-1H-1,2,4-triazole-5-thione
CID 35582565
3-[1-[4-(2-methylpropyl)phenyl]ethyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 22696361
3-(2-methylpropyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 890169
[2-[2-[4-[3-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoyl]hydrazinyl]-2-oxoethyl] nitrate
CID 53388934
1-(2-methylpropyl)-4-[1-[4-(2-methylpropyl)phenyl]ethyl]benzene
CID 11044622
2-[[5-[1-[4-(2-methylpropyl)phenyl]ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 4242297
1-methyl-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole
CID 5130379
3-ethoxy-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391365
2-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-1-propan-2-ylbenzimidazole
CID 6998169
4-(4-ethylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 951891
3-[(4-chlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 11335642
3-[methyl(3-methylbutan-2-yl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 43645277

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 676125) is 3-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione is CC(C)Cc1ccc([C@H](C)c2n[nH]c(=S)n2-c2ccccc2)cc1.
What is the InChIKey of 3-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is VGICELBGKHQNDQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23N3S/c1-14(2)13-16-9-11-17(12-10-16)15(3)19-21-22-20(24)23(19)18-7-5-4-6-8-18/h4-12,14-15H,13H2,1-3H3,(H,22,24)/t15-/m0/s1.
What are the key properties of 3-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 337.49 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 676125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).