4-benzyl-3-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione

C22H19N3OS — CID 1388410

IUPAC4-benzyl-3-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccc(OCc3ccccc3)cc2)n1Cc1ccccc1
InChIInChI=1S/C22H19N3OS/c27-22-24-23-21(25(22)15-17-7-3-1-4-8-17)19-11-13-20(14-12-19)26-16-18-9-5-2-6-10-18/h1-14H,15-16H2,(H,24,27)
InChIKeyRPOQACUSXKIAES-UHFFFAOYSA-N
MW373.48 g/mol
LogP5.23
Rot. Bonds6

About 4-benzyl-3-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione

4-benzyl-3-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 1388410) has the molecular formula C22H19N3OS and a molecular weight of 373.48 g/mol. Its IUPAC name is 4-benzyl-3-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID1388410
Molecular FormulaC22H19N3OS
Molecular Weight373.48 g/mol
Exact Mass373.12
IUPAC Name4-benzyl-3-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccc(OCc3ccccc3)cc2)n1Cc1ccccc1
InChIInChI=1S/C22H19N3OS/c27-22-24-23-21(25(22)15-17-7-3-1-4-8-17)19-11-13-20(14-12-19)26-16-18-9-5-2-6-10-18/h1-14H,15-16H2,(H,24,27)
InChIKeyRPOQACUSXKIAES-UHFFFAOYSA-N
XLogP5.23
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.48
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-benzyl-3-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 2735500
4-benzyl-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 864201
2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-phenylmethoxyacetamide
CID 51315811
4-[(4-nitrophenyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 19010064
4-benzyl-3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 854799
3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzoic acid
CID 146562863
3-(furan-2-yl)-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 2735499
3-(4-ethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 740361
4-[(3-phenylmethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4726490
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-phenylmethoxyacetamide
CID 51315810
4-butyl-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 165351003
4-[(2-bromophenyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 61414056

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 1388410) is 4-benzyl-3-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccc(OCc3ccccc3)cc2)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is RPOQACUSXKIAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3OS/c27-22-24-23-21(25(22)15-17-7-3-1-4-8-17)19-11-13-20(14-12-19)26-16-18-9-5-2-6-10-18/h1-14H,15-16H2,(H,24,27).
What are the key properties of 4-benzyl-3-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-benzyl-3-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 373.48 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1388410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).