4-amino-3-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione

C5H10N4OS — CID 40729829

IUPAC4-amino-3-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCc1n[nH]c(=S)n1N
InChIInChI=1S/C5H10N4OS/c1-10-3-2-4-7-8-5(11)9(4)6/h2-3,6H2,1H3,(H,8,11)
InChIKeyXSLYMKNSHHRTED-UHFFFAOYSA-N
MW174.23 g/mol
LogP-0.16
Rot. Bonds3

About 4-amino-3-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione

4-amino-3-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 40729829) has the molecular formula C5H10N4OS and a molecular weight of 174.23 g/mol. Its IUPAC name is 4-amino-3-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
PubChem CID40729829
Molecular FormulaC5H10N4OS
Molecular Weight174.23 g/mol
Exact Mass174.06
IUPAC Name4-amino-3-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCc1n[nH]c(=S)n1N
InChIInChI=1S/C5H10N4OS/c1-10-3-2-4-7-8-5(11)9(4)6/h2-3,6H2,1H3,(H,8,11)
InChIKeyXSLYMKNSHHRTED-UHFFFAOYSA-N
XLogP-0.16
TPSA68.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.23
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione (CID 40729829) is 4-amino-3-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione is COCCc1n[nH]c(=S)n1N.
What is the InChIKey of 4-amino-3-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is XSLYMKNSHHRTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N4OS/c1-10-3-2-4-7-8-5(11)9(4)6/h2-3,6H2,1H3,(H,8,11).
What are the key properties of 4-amino-3-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
4-amino-3-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 174.23 g/mol, XLogP of -0.16, 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-methoxyethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 40729829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).