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

C14H19N3OS — CID 3326048

IUPAC4-methyl-3-[1-(4-propan-2-ylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1ccc(OC(C)c2n[nH]c(=S)n2C)cc1
InChIInChI=1S/C14H19N3OS/c1-9(2)11-5-7-12(8-6-11)18-10(3)13-15-16-14(19)17(13)4/h5-10H,1-4H3,(H,16,19)
InChIKeyORCYKNXZCPJCCG-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.74
Rot. Bonds4

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

4-methyl-3-[1-(4-propan-2-ylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 3326048) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 4-methyl-3-[1-(4-propan-2-ylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-[1-(4-propan-2-ylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID3326048
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name4-methyl-3-[1-(4-propan-2-ylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1ccc(OC(C)c2n[nH]c(=S)n2C)cc1
InChIInChI=1S/C14H19N3OS/c1-9(2)11-5-7-12(8-6-11)18-10(3)13-15-16-14(19)17(13)4/h5-10H,1-4H3,(H,16,19)
InChIKeyORCYKNXZCPJCCG-UHFFFAOYSA-N
XLogP3.74
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.74
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-methyl-3-[1-(4-propan-2-ylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-[1-(4-propan-2-ylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione (CID 3326048) is 4-methyl-3-[1-(4-propan-2-ylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-[1-(4-propan-2-ylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-[1-(4-propan-2-ylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione is CC(C)c1ccc(OC(C)c2n[nH]c(=S)n2C)cc1.
What is the InChIKey of 4-methyl-3-[1-(4-propan-2-ylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is ORCYKNXZCPJCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-9(2)11-5-7-12(8-6-11)18-10(3)13-15-16-14(19)17(13)4/h5-10H,1-4H3,(H,16,19).
What are the key properties of 4-methyl-3-[1-(4-propan-2-ylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione?
4-methyl-3-[1-(4-propan-2-ylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 277.39 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[1-(4-propan-2-ylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3326048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).