4-methyl-3-[3-[(4-methylphenyl)methoxy]thiophen-2-yl]-1H-1,2,4-triazole-5-thione

C15H15N3OS2 — CID 1482496

IUPAC4-methyl-3-[3-[(4-methylphenyl)methoxy]thiophen-2-yl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(COc2ccsc2-c2n[nH]c(=S)n2C)cc1
InChIInChI=1S/C15H15N3OS2/c1-10-3-5-11(6-4-10)9-19-12-7-8-21-13(12)14-16-17-15(20)18(14)2/h3-8H,9H2,1-2H3,(H,17,20)
InChIKeyRNABEWAYSFRATO-UHFFFAOYSA-N
MW317.44 g/mol
LogP4.09
Rot. Bonds4

About 4-methyl-3-[3-[(4-methylphenyl)methoxy]thiophen-2-yl]-1H-1,2,4-triazole-5-thione

4-methyl-3-[3-[(4-methylphenyl)methoxy]thiophen-2-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 1482496) has the molecular formula C15H15N3OS2 and a molecular weight of 317.44 g/mol. Its IUPAC name is 4-methyl-3-[3-[(4-methylphenyl)methoxy]thiophen-2-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-[3-[(4-methylphenyl)methoxy]thiophen-2-yl]-1H-1,2,4-triazole-5-thione
PubChem CID1482496
Molecular FormulaC15H15N3OS2
Molecular Weight317.44 g/mol
Exact Mass317.07
IUPAC Name4-methyl-3-[3-[(4-methylphenyl)methoxy]thiophen-2-yl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(COc2ccsc2-c2n[nH]c(=S)n2C)cc1
InChIInChI=1S/C15H15N3OS2/c1-10-3-5-11(6-4-10)9-19-12-7-8-21-13(12)14-16-17-15(20)18(14)2/h3-8H,9H2,1-2H3,(H,17,20)
InChIKeyRNABEWAYSFRATO-UHFFFAOYSA-N
XLogP4.09
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl-3-[3-[(4-methylphenyl)methoxy]thiophen-2-yl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-[3-[(4-methylphenyl)methoxy]thiophen-2-yl]-1H-1,2,4-triazole-5-thione (CID 1482496) is 4-methyl-3-[3-[(4-methylphenyl)methoxy]thiophen-2-yl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-[3-[(4-methylphenyl)methoxy]thiophen-2-yl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-[3-[(4-methylphenyl)methoxy]thiophen-2-yl]-1H-1,2,4-triazole-5-thione is Cc1ccc(COc2ccsc2-c2n[nH]c(=S)n2C)cc1.
What is the InChIKey of 4-methyl-3-[3-[(4-methylphenyl)methoxy]thiophen-2-yl]-1H-1,2,4-triazole-5-thione?
The InChIKey is RNABEWAYSFRATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS2/c1-10-3-5-11(6-4-10)9-19-12-7-8-21-13(12)14-16-17-15(20)18(14)2/h3-8H,9H2,1-2H3,(H,17,20).
What are the key properties of 4-methyl-3-[3-[(4-methylphenyl)methoxy]thiophen-2-yl]-1H-1,2,4-triazole-5-thione?
4-methyl-3-[3-[(4-methylphenyl)methoxy]thiophen-2-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 317.44 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[3-[(4-methylphenyl)methoxy]thiophen-2-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1482496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).