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

C16H15N3OS — CID 702854

IUPAC4-benzyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(COc2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C16H15N3OS/c21-16-18-17-15(12-20-14-9-5-2-6-10-14)19(16)11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,18,21)
InChIKeyUBSDNTVPHQQNPN-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.57
Rot. Bonds5

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

4-benzyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 702854) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-benzyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
PubChem CID702854
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name4-benzyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(COc2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C16H15N3OS/c21-16-18-17-15(12-20-14-9-5-2-6-10-14)19(16)11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,18,21)
InChIKeyUBSDNTVPHQQNPN-UHFFFAOYSA-N
XLogP3.57
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.57
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-benzyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (CID 702854) is 4-benzyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(COc2ccccc2)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is UBSDNTVPHQQNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c21-16-18-17-15(12-20-14-9-5-2-6-10-14)19(16)11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,18,21).
What are the key properties of 4-benzyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
4-benzyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 297.38 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 702854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).