4-(2-cyclohexyloxyethyl)-3-propyl-1H-1,2,4-triazole-5-thione

C13H23N3OS — CID 63827030

IUPAC4-(2-cyclohexyloxyethyl)-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1CCOC1CCCCC1
InChIInChI=1S/C13H23N3OS/c1-2-6-12-14-15-13(18)16(12)9-10-17-11-7-4-3-5-8-11/h11H,2-10H2,1H3,(H,15,18)
InChIKeyXKLCHYJAEXPKMR-UHFFFAOYSA-N
MW269.41 g/mol
LogP3.24
Rot. Bonds6

About 4-(2-cyclohexyloxyethyl)-3-propyl-1H-1,2,4-triazole-5-thione

4-(2-cyclohexyloxyethyl)-3-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 63827030) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is 4-(2-cyclohexyloxyethyl)-3-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-cyclohexyloxyethyl)-3-propyl-1H-1,2,4-triazole-5-thione
PubChem CID63827030
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC Name4-(2-cyclohexyloxyethyl)-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1CCOC1CCCCC1
InChIInChI=1S/C13H23N3OS/c1-2-6-12-14-15-13(18)16(12)9-10-17-11-7-4-3-5-8-11/h11H,2-10H2,1H3,(H,15,18)
InChIKeyXKLCHYJAEXPKMR-UHFFFAOYSA-N
XLogP3.24
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 53.24
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-cyclohexyloxyethyl)-3-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-cyclohexyloxyethyl)-3-propyl-1H-1,2,4-triazole-5-thione (CID 63827030) is 4-(2-cyclohexyloxyethyl)-3-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-cyclohexyloxyethyl)-3-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-cyclohexyloxyethyl)-3-propyl-1H-1,2,4-triazole-5-thione is CCCc1n[nH]c(=S)n1CCOC1CCCCC1.
What is the InChIKey of 4-(2-cyclohexyloxyethyl)-3-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is XKLCHYJAEXPKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-2-6-12-14-15-13(18)16(12)9-10-17-11-7-4-3-5-8-11/h11H,2-10H2,1H3,(H,15,18).
What are the key properties of 4-(2-cyclohexyloxyethyl)-3-propyl-1H-1,2,4-triazole-5-thione?
4-(2-cyclohexyloxyethyl)-3-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 269.41 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclohexyloxyethyl)-3-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 63827030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).