3-ethyl-4-(oxan-4-yl)-1H-1,2,4-triazole-5-thione

C9H15N3OS — CID 43610458

IUPAC3-ethyl-4-(oxan-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1C1CCOCC1
InChIInChI=1S/C9H15N3OS/c1-2-8-10-11-9(14)12(8)7-3-5-13-6-4-7/h7H,2-6H2,1H3,(H,11,14)
InChIKeyYICHUNMHFOWFRK-UHFFFAOYSA-N
MW213.31 g/mol
LogP1.85
Rot. Bonds2

About 3-ethyl-4-(oxan-4-yl)-1H-1,2,4-triazole-5-thione

3-ethyl-4-(oxan-4-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 43610458) has the molecular formula C9H15N3OS and a molecular weight of 213.31 g/mol. Its IUPAC name is 3-ethyl-4-(oxan-4-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-ethyl-4-(oxan-4-yl)-1H-1,2,4-triazole-5-thione
PubChem CID43610458
Molecular FormulaC9H15N3OS
Molecular Weight213.31 g/mol
Exact Mass213.09
IUPAC Name3-ethyl-4-(oxan-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1C1CCOCC1
InChIInChI=1S/C9H15N3OS/c1-2-8-10-11-9(14)12(8)7-3-5-13-6-4-7/h7H,2-6H2,1H3,(H,11,14)
InChIKeyYICHUNMHFOWFRK-UHFFFAOYSA-N
XLogP1.85
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.31
LogP ≤ 51.85
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 3-ethyl-4-(oxan-4-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-ethyl-4-(oxan-4-yl)-1H-1,2,4-triazole-5-thione (CID 43610458) is 3-ethyl-4-(oxan-4-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-ethyl-4-(oxan-4-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-ethyl-4-(oxan-4-yl)-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1C1CCOCC1.
What is the InChIKey of 3-ethyl-4-(oxan-4-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is YICHUNMHFOWFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3OS/c1-2-8-10-11-9(14)12(8)7-3-5-13-6-4-7/h7H,2-6H2,1H3,(H,11,14).
What are the key properties of 3-ethyl-4-(oxan-4-yl)-1H-1,2,4-triazole-5-thione?
3-ethyl-4-(oxan-4-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 213.31 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(oxan-4-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43610458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).