4-phenyl-3-(4-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione

C17H17N3OS — CID 938443

IUPAC4-phenyl-3-(4-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)Oc1ccc(-c2n[nH]c(=S)n2-c2ccccc2)cc1
InChIInChI=1S/C17H17N3OS/c1-12(2)21-15-10-8-13(9-11-15)16-18-19-17(22)20(16)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,19,22)
InChIKeyYJUCSKLTUKDLTO-UHFFFAOYSA-N
MW311.41 g/mol
LogP4.38
Rot. Bonds4

About 4-phenyl-3-(4-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione

4-phenyl-3-(4-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 938443) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 4-phenyl-3-(4-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-phenyl-3-(4-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID938443
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name4-phenyl-3-(4-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)Oc1ccc(-c2n[nH]c(=S)n2-c2ccccc2)cc1
InChIInChI=1S/C17H17N3OS/c1-12(2)21-15-10-8-13(9-11-15)16-18-19-17(22)20(16)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,19,22)
InChIKeyYJUCSKLTUKDLTO-UHFFFAOYSA-N
XLogP4.38
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.38
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-phenyl-3-(4-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-phenyl-3-(4-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione (CID 938443) is 4-phenyl-3-(4-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-phenyl-3-(4-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-phenyl-3-(4-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione is CC(C)Oc1ccc(-c2n[nH]c(=S)n2-c2ccccc2)cc1.
What is the InChIKey of 4-phenyl-3-(4-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is YJUCSKLTUKDLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-12(2)21-15-10-8-13(9-11-15)16-18-19-17(22)20(16)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,19,22).
What are the key properties of 4-phenyl-3-(4-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione?
4-phenyl-3-(4-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 311.41 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-(4-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 938443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).