4-(4-methoxybutan-2-yl)-1H-1,2,4-triazole-5-thione

C7H13N3OS — CID 64604076

IUPAC4-(4-methoxybutan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCOCCC(C)n1cn[nH]c1=S
InChIInChI=1S/C7H13N3OS/c1-6(3-4-11-2)10-5-8-9-7(10)12/h5-6H,3-4H2,1-2H3,(H,9,12)
InChIKeyLETIDPKICTYRNI-UHFFFAOYSA-N
MW187.27 g/mol
LogP1.54
Rot. Bonds4

About 4-(4-methoxybutan-2-yl)-1H-1,2,4-triazole-5-thione

4-(4-methoxybutan-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 64604076) has the molecular formula C7H13N3OS and a molecular weight of 187.27 g/mol. Its IUPAC name is 4-(4-methoxybutan-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-methoxybutan-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID64604076
Molecular FormulaC7H13N3OS
Molecular Weight187.27 g/mol
Exact Mass187.08
IUPAC Name4-(4-methoxybutan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCOCCC(C)n1cn[nH]c1=S
InChIInChI=1S/C7H13N3OS/c1-6(3-4-11-2)10-5-8-9-7(10)12/h5-6H,3-4H2,1-2H3,(H,9,12)
InChIKeyLETIDPKICTYRNI-UHFFFAOYSA-N
XLogP1.54
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 51.54
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-(4-methoxybutan-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-methoxybutan-2-yl)-1H-1,2,4-triazole-5-thione (CID 64604076) is 4-(4-methoxybutan-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-methoxybutan-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-methoxybutan-2-yl)-1H-1,2,4-triazole-5-thione is COCCC(C)n1cn[nH]c1=S.
What is the InChIKey of 4-(4-methoxybutan-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is LETIDPKICTYRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3OS/c1-6(3-4-11-2)10-5-8-9-7(10)12/h5-6H,3-4H2,1-2H3,(H,9,12).
What are the key properties of 4-(4-methoxybutan-2-yl)-1H-1,2,4-triazole-5-thione?
4-(4-methoxybutan-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 187.27 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxybutan-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 64604076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).