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

C9H16N4OS — CID 63952162

IUPAC4-amino-3-[2-(oxan-2-yl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESNn1c(CCC2CCCCO2)n[nH]c1=S
InChIInChI=1S/C9H16N4OS/c10-13-8(11-12-9(13)15)5-4-7-3-1-2-6-14-7/h7H,1-6,10H2,(H,12,15)
InChIKeyPIRWWMZTQLCHHC-UHFFFAOYSA-N
MW228.32 g/mol
LogP1.16
Rot. Bonds3

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

4-amino-3-[2-(oxan-2-yl)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 63952162) has the molecular formula C9H16N4OS and a molecular weight of 228.32 g/mol. Its IUPAC name is 4-amino-3-[2-(oxan-2-yl)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-[2-(oxan-2-yl)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID63952162
Molecular FormulaC9H16N4OS
Molecular Weight228.32 g/mol
Exact Mass228.10
IUPAC Name4-amino-3-[2-(oxan-2-yl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESNn1c(CCC2CCCCO2)n[nH]c1=S
InChIInChI=1S/C9H16N4OS/c10-13-8(11-12-9(13)15)5-4-7-3-1-2-6-14-7/h7H,1-6,10H2,(H,12,15)
InChIKeyPIRWWMZTQLCHHC-UHFFFAOYSA-N
XLogP1.16
TPSA68.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[2-(oxan-2-yl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391444
4-amino-3-(2-aminoethyl)-1H-1,2,4-triazole-5-thione
CID 13210489
3-(bromomethyl)-4-ethyl-5-[2-(oxan-2-yl)ethyl]-1,2,4-triazole
CID 115399581
N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[(2R)-oxan-2-yl]acetamide
CID 97051361
4-(oxan-2-ylmethyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 55014299
3-(oxolan-2-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 11299966
4-amino-3-(4-hydroxybutyl)-1H-1,2,4-triazole-5-thione
CID 79191820
4-amino-3-cyclopentyl-1H-1,2,4-triazole-5-thione
CID 15519784
5-[2-(oxolan-2-yl)ethyl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 65155553
2-[3-(oxan-2-yl)propyl]oxane
CID 71182925
5-[2-(oxan-2-yl)ethyl]-4-pyridin-4-yl-1H-pyrazol-3-amine
CID 80524502
3-[2-(oxan-2-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 63953397

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-(oxan-2-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-[2-(oxan-2-yl)ethyl]-1H-1,2,4-triazole-5-thione (CID 63952162) is 4-amino-3-[2-(oxan-2-yl)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-[2-(oxan-2-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-[2-(oxan-2-yl)ethyl]-1H-1,2,4-triazole-5-thione is Nn1c(CCC2CCCCO2)n[nH]c1=S.
What is the InChIKey of 4-amino-3-[2-(oxan-2-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is PIRWWMZTQLCHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4OS/c10-13-8(11-12-9(13)15)5-4-7-3-1-2-6-14-7/h7H,1-6,10H2,(H,12,15).
What are the key properties of 4-amino-3-[2-(oxan-2-yl)ethyl]-1H-1,2,4-triazole-5-thione?
4-amino-3-[2-(oxan-2-yl)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 228.32 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[2-(oxan-2-yl)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 63952162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).