4-cyclopentyl-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione

C15H19N3OS — CID 22696377

IUPAC4-cyclopentyl-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1OCc1n[nH]c(=S)n1C1CCCC1
InChIInChI=1S/C15H19N3OS/c1-11-6-2-5-9-13(11)19-10-14-16-17-15(20)18(14)12-7-3-4-8-12/h2,5-6,9,12H,3-4,7-8,10H2,1H3,(H,17,20)
InChIKeyFYYKLAVTNZCSPW-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.94
Rot. Bonds4

About 4-cyclopentyl-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione

4-cyclopentyl-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 22696377) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 4-cyclopentyl-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopentyl-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID22696377
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name4-cyclopentyl-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1OCc1n[nH]c(=S)n1C1CCCC1
InChIInChI=1S/C15H19N3OS/c1-11-6-2-5-9-13(11)19-10-14-16-17-15(20)18(14)12-7-3-4-8-12/h2,5-6,9,12H,3-4,7-8,10H2,1H3,(H,17,20)
InChIKeyFYYKLAVTNZCSPW-UHFFFAOYSA-N
XLogP3.94
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.94
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-cyclopentyl-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopentyl-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione (CID 22696377) is 4-cyclopentyl-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopentyl-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopentyl-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione is Cc1ccccc1OCc1n[nH]c(=S)n1C1CCCC1.
What is the InChIKey of 4-cyclopentyl-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is FYYKLAVTNZCSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-11-6-2-5-9-13(11)19-10-14-16-17-15(20)18(14)12-7-3-4-8-12/h2,5-6,9,12H,3-4,7-8,10H2,1H3,(H,17,20).
What are the key properties of 4-cyclopentyl-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
4-cyclopentyl-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 289.40 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 22696377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).