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

C23H21N3OS — CID 146562866

IUPAC3-phenyl-4-[2-(4-phenylmethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccc2)n1CCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H21N3OS/c28-23-25-24-22(20-9-5-2-6-10-20)26(23)16-15-18-11-13-21(14-12-18)27-17-19-7-3-1-4-8-19/h1-14H,15-17H2,(H,25,28)
InChIKeySJVLMAZLLOINPC-UHFFFAOYSA-N
MW387.51 g/mol
LogP5.43
Rot. Bonds7

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

3-phenyl-4-[2-(4-phenylmethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 146562866) has the molecular formula C23H21N3OS and a molecular weight of 387.51 g/mol. Its IUPAC name is 3-phenyl-4-[2-(4-phenylmethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-phenyl-4-[2-(4-phenylmethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID146562866
Molecular FormulaC23H21N3OS
Molecular Weight387.51 g/mol
Exact Mass387.14
IUPAC Name3-phenyl-4-[2-(4-phenylmethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccc2)n1CCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H21N3OS/c28-23-25-24-22(20-9-5-2-6-10-20)26(23)16-15-18-11-13-21(14-12-18)27-17-19-7-3-1-4-8-19/h1-14H,15-17H2,(H,25,28)
InChIKeySJVLMAZLLOINPC-UHFFFAOYSA-N
XLogP5.43
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.51
LogP ≤ 55.43
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

4-benzyl-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 701679
3-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 938399
4-[(4-methoxybenzylidene)amino]-5-phenyl-4H-1,2,4-triazol-3-yl hydrosulfide
CID 6858369
4-benzyl-3-[(2-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 864180
4-allyl-5-(2-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 695060
4-benzyl-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 699554
4-benzyl-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 702854
5-(4-methoxyphenyl)-4-methyl-4H-1,2,4-triazole-3-thiol
CID 702145
5-[(4-Methylphenoxy)methyl]-4-benzyl-1,2,4-triazole-3-thiol
CID 769945
4-allyl-5-(2-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 6484630
4-[(4-Ethoxy-benzylidene)-amino]-5-phenyl-4H-[1,2,4]triazole-3-thiol
CID 6858723
4-benzyl-5-[(2-methylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol
CID 802658

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-4-[2-(4-phenylmethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-phenyl-4-[2-(4-phenylmethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione (CID 146562866) is 3-phenyl-4-[2-(4-phenylmethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-phenyl-4-[2-(4-phenylmethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-phenyl-4-[2-(4-phenylmethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccccc2)n1CCc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 3-phenyl-4-[2-(4-phenylmethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is SJVLMAZLLOINPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3OS/c28-23-25-24-22(20-9-5-2-6-10-20)26(23)16-15-18-11-13-21(14-12-18)27-17-19-7-3-1-4-8-19/h1-14H,15-17H2,(H,25,28).
What are the key properties of 3-phenyl-4-[2-(4-phenylmethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
3-phenyl-4-[2-(4-phenylmethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 387.51 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-4-[2-(4-phenylmethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 146562866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).