4-ethyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione

C10H18N4OS — CID 43645350

IUPAC4-ethyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione
SMILESCCn1c(N(C)C2CCOCC2)n[nH]c1=S
InChIInChI=1S/C10H18N4OS/c1-3-14-9(11-12-10(14)16)13(2)8-4-6-15-7-5-8/h8H,3-7H2,1-2H3,(H,12,16)
InChIKeyMIFRFEGBRGODAK-UHFFFAOYSA-N
MW242.35 g/mol
LogP1.58
Rot. Bonds3

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

4-ethyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione (PubChem CID 43645350) has the molecular formula C10H18N4OS and a molecular weight of 242.35 g/mol. Its IUPAC name is 4-ethyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione
PubChem CID43645350
Molecular FormulaC10H18N4OS
Molecular Weight242.35 g/mol
Exact Mass242.12
IUPAC Name4-ethyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione
SMILESCCn1c(N(C)C2CCOCC2)n[nH]c1=S
InChIInChI=1S/C10H18N4OS/c1-3-14-9(11-12-10(14)16)13(2)8-4-6-15-7-5-8/h8H,3-7H2,1-2H3,(H,12,16)
InChIKeyMIFRFEGBRGODAK-UHFFFAOYSA-N
XLogP1.58
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.35
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione (CID 43645350) is 4-ethyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione is CCn1c(N(C)C2CCOCC2)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione?
The InChIKey is MIFRFEGBRGODAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4OS/c1-3-14-9(11-12-10(14)16)13(2)8-4-6-15-7-5-8/h8H,3-7H2,1-2H3,(H,12,16).
What are the key properties of 4-ethyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione?
4-ethyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 242.35 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43645350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).