4-(2-phenoxyethyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione

C13H17N3OS — CID 55017667

IUPAC4-(2-phenoxyethyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1n[nH]c(=S)n1CCOc1ccccc1
InChIInChI=1S/C13H17N3OS/c1-10(2)12-14-15-13(18)16(12)8-9-17-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,15,18)
InChIKeyVFHOKOIVCGNLKD-UHFFFAOYSA-N
MW263.37 g/mol
LogP3.14
Rot. Bonds5

About 4-(2-phenoxyethyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione

4-(2-phenoxyethyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 55017667) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 4-(2-phenoxyethyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-phenoxyethyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID55017667
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name4-(2-phenoxyethyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1n[nH]c(=S)n1CCOc1ccccc1
InChIInChI=1S/C13H17N3OS/c1-10(2)12-14-15-13(18)16(12)8-9-17-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,15,18)
InChIKeyVFHOKOIVCGNLKD-UHFFFAOYSA-N
XLogP3.14
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 53.14
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-(2-phenoxyethyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-phenoxyethyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 55017667) is 4-(2-phenoxyethyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-phenoxyethyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-phenoxyethyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione is CC(C)c1n[nH]c(=S)n1CCOc1ccccc1.
What is the InChIKey of 4-(2-phenoxyethyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is VFHOKOIVCGNLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-10(2)12-14-15-13(18)16(12)8-9-17-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,15,18).
What are the key properties of 4-(2-phenoxyethyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
4-(2-phenoxyethyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 263.37 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenoxyethyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 55017667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).