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

C19H21N3OS — CID 2264012

IUPAC4-phenyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCC(C)Oc1ccc(CCc2n[nH]c(=S)n2-c2ccccc2)cc1
InChIInChI=1S/C19H21N3OS/c1-14(2)23-17-11-8-15(9-12-17)10-13-18-20-21-19(24)22(18)16-6-4-3-5-7-16/h3-9,11-12,14H,10,13H2,1-2H3,(H,21,24)
InChIKeyZCDVCGYZOIYVMR-UHFFFAOYSA-N
MW339.46 g/mol
LogP4.50
Rot. Bonds6

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

4-phenyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 2264012) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is 4-phenyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-phenyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID2264012
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name4-phenyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCC(C)Oc1ccc(CCc2n[nH]c(=S)n2-c2ccccc2)cc1
InChIInChI=1S/C19H21N3OS/c1-14(2)23-17-11-8-15(9-12-17)10-13-18-20-21-19(24)22(18)16-6-4-3-5-7-16/h3-9,11-12,14H,10,13H2,1-2H3,(H,21,24)
InChIKeyZCDVCGYZOIYVMR-UHFFFAOYSA-N
XLogP4.50
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.50
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-[2-(4-propan-2-yloxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-phenyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione (CID 2264012) is 4-phenyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-phenyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-phenyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione is CC(C)Oc1ccc(CCc2n[nH]c(=S)n2-c2ccccc2)cc1.
What is the InChIKey of 4-phenyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is ZCDVCGYZOIYVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-14(2)23-17-11-8-15(9-12-17)10-13-18-20-21-19(24)22(18)16-6-4-3-5-7-16/h3-9,11-12,14H,10,13H2,1-2H3,(H,21,24).
What are the key properties of 4-phenyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
4-phenyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 339.46 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2264012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).