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

C19H19N3OS — CID 11588092

IUPAC3-(phenoxymethyl)-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(COc2ccccc2)n1C1CCCc2ccccc21
InChIInChI=1S/C19H19N3OS/c24-19-21-20-18(13-23-15-9-2-1-3-10-15)22(19)17-12-6-8-14-7-4-5-11-16(14)17/h1-5,7,9-11,17H,6,8,12-13H2,(H,21,24)
InChIKeyPKNRQMXMRFEVOF-UHFFFAOYSA-N
MW337.45 g/mol
LogP4.45
Rot. Bonds4

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

3-(phenoxymethyl)-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 11588092) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is 3-(phenoxymethyl)-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(phenoxymethyl)-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
PubChem CID11588092
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC Name3-(phenoxymethyl)-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(COc2ccccc2)n1C1CCCc2ccccc21
InChIInChI=1S/C19H19N3OS/c24-19-21-20-18(13-23-15-9-2-1-3-10-15)22(19)17-12-6-8-14-7-4-5-11-16(14)17/h1-5,7,9-11,17H,6,8,12-13H2,(H,21,24)
InChIKeyPKNRQMXMRFEVOF-UHFFFAOYSA-N
XLogP4.45
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 54.45
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 3-(phenoxymethyl)-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(phenoxymethyl)-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione (CID 11588092) is 3-(phenoxymethyl)-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(phenoxymethyl)-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(phenoxymethyl)-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(COc2ccccc2)n1C1CCCc2ccccc21.
What is the InChIKey of 3-(phenoxymethyl)-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is PKNRQMXMRFEVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS/c24-19-21-20-18(13-23-15-9-2-1-3-10-15)22(19)17-12-6-8-14-7-4-5-11-16(14)17/h1-5,7,9-11,17H,6,8,12-13H2,(H,21,24).
What are the key properties of 3-(phenoxymethyl)-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione?
3-(phenoxymethyl)-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 337.45 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenoxymethyl)-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 11588092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).