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

C9H15N3OS — CID 115389677

IUPAC4-ethyl-3-(oxan-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(C2CCCOC2)n[nH]c1=S
InChIInChI=1S/C9H15N3OS/c1-2-12-8(10-11-9(12)14)7-4-3-5-13-6-7/h7H,2-6H2,1H3,(H,11,14)
InChIKeyYMCOFRVVIDZHRN-UHFFFAOYSA-N
MW213.31 g/mol
LogP1.85
Rot. Bonds2

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

4-ethyl-3-(oxan-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 115389677) has the molecular formula C9H15N3OS and a molecular weight of 213.31 g/mol. Its IUPAC name is 4-ethyl-3-(oxan-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-(oxan-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID115389677
Molecular FormulaC9H15N3OS
Molecular Weight213.31 g/mol
Exact Mass213.09
IUPAC Name4-ethyl-3-(oxan-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(C2CCCOC2)n[nH]c1=S
InChIInChI=1S/C9H15N3OS/c1-2-12-8(10-11-9(12)14)7-4-3-5-13-6-7/h7H,2-6H2,1H3,(H,11,14)
InChIKeyYMCOFRVVIDZHRN-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 4-ethyl-3-(oxan-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-(oxan-3-yl)-1H-1,2,4-triazole-5-thione (CID 115389677) is 4-ethyl-3-(oxan-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-(oxan-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-(oxan-3-yl)-1H-1,2,4-triazole-5-thione is CCn1c(C2CCCOC2)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-(oxan-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is YMCOFRVVIDZHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3OS/c1-2-12-8(10-11-9(12)14)7-4-3-5-13-6-7/h7H,2-6H2,1H3,(H,11,14).
What are the key properties of 4-ethyl-3-(oxan-3-yl)-1H-1,2,4-triazole-5-thione?
4-ethyl-3-(oxan-3-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 4-ethyl-3-(oxan-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115389677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).