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

C16H15N3OS — CID 764333

IUPAC4-(4-methylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(COc3ccccc3)n[nH]c2=S)cc1
InChIInChI=1S/C16H15N3OS/c1-12-7-9-13(10-8-12)19-15(17-18-16(19)21)11-20-14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,18,21)
InChIKeyKHMGQCYNQSFECJ-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.82
Rot. Bonds4

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

4-(4-methylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 764333) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-(4-methylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-methylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
PubChem CID764333
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name4-(4-methylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(COc3ccccc3)n[nH]c2=S)cc1
InChIInChI=1S/C16H15N3OS/c1-12-7-9-13(10-8-12)19-15(17-18-16(19)21)11-20-14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,18,21)
InChIKeyKHMGQCYNQSFECJ-UHFFFAOYSA-N
XLogP3.82
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.82
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-(4-methylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-methylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (CID 764333) is 4-(4-methylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-methylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-methylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is Cc1ccc(-n2c(COc3ccccc3)n[nH]c2=S)cc1.
What is the InChIKey of 4-(4-methylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is KHMGQCYNQSFECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-12-7-9-13(10-8-12)19-15(17-18-16(19)21)11-20-14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,18,21).
What are the key properties of 4-(4-methylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
4-(4-methylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 297.38 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 764333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).