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

C21H25N3OS — CID 35582565

IUPAC4-(2-methoxyphenyl)-3-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1-n1c([C@@H](C)c2ccc(CC(C)C)cc2)n[nH]c1=S
InChIInChI=1S/C21H25N3OS/c1-14(2)13-16-9-11-17(12-10-16)15(3)20-22-23-21(26)24(20)18-7-5-6-8-19(18)25-4/h5-12,14-15H,13H2,1-4H3,(H,23,26)/t15-/m0/s1
InChIKeyZUPWVZCNLGFZRI-HNNXBMFYSA-N
MW367.52 g/mol
LogP5.29
Rot. Bonds6

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

4-(2-methoxyphenyl)-3-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 35582565) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-3-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-methoxyphenyl)-3-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID35582565
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC Name4-(2-methoxyphenyl)-3-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1-n1c([C@@H](C)c2ccc(CC(C)C)cc2)n[nH]c1=S
InChIInChI=1S/C21H25N3OS/c1-14(2)13-16-9-11-17(12-10-16)15(3)20-22-23-21(26)24(20)18-7-5-6-8-19(18)25-4/h5-12,14-15H,13H2,1-4H3,(H,23,26)/t15-/m0/s1
InChIKeyZUPWVZCNLGFZRI-HNNXBMFYSA-N
XLogP5.29
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.52
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenyl)-3-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-methoxyphenyl)-3-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-1H-1,2,4-triazole-5-thione (CID 35582565) is 4-(2-methoxyphenyl)-3-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-methoxyphenyl)-3-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-methoxyphenyl)-3-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-1H-1,2,4-triazole-5-thione is COc1ccccc1-n1c([C@@H](C)c2ccc(CC(C)C)cc2)n[nH]c1=S.
What is the InChIKey of 4-(2-methoxyphenyl)-3-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is ZUPWVZCNLGFZRI-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25N3OS/c1-14(2)13-16-9-11-17(12-10-16)15(3)20-22-23-21(26)24(20)18-7-5-6-8-19(18)25-4/h5-12,14-15H,13H2,1-4H3,(H,23,26)/t15-/m0/s1.
What are the key properties of 4-(2-methoxyphenyl)-3-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-1H-1,2,4-triazole-5-thione?
4-(2-methoxyphenyl)-3-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 367.52 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)-3-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 35582565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).