4-(3-methoxypropyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

C10H13N3OS2 — CID 43153335

IUPAC4-(3-methoxypropyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESCOCCCn1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C10H13N3OS2/c1-14-6-3-5-13-9(11-12-10(13)15)8-4-2-7-16-8/h2,4,7H,3,5-6H2,1H3,(H,12,15)
InChIKeyLOEFPEBOESBLDF-UHFFFAOYSA-N
MW255.37 g/mol
LogP2.71
Rot. Bonds5

About 4-(3-methoxypropyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

4-(3-methoxypropyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 43153335) has the molecular formula C10H13N3OS2 and a molecular weight of 255.37 g/mol. Its IUPAC name is 4-(3-methoxypropyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3-methoxypropyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID43153335
Molecular FormulaC10H13N3OS2
Molecular Weight255.37 g/mol
Exact Mass255.05
IUPAC Name4-(3-methoxypropyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESCOCCCn1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C10H13N3OS2/c1-14-6-3-5-13-9(11-12-10(13)15)8-4-2-7-16-8/h2,4,7H,3,5-6H2,1H3,(H,12,15)
InChIKeyLOEFPEBOESBLDF-UHFFFAOYSA-N
XLogP2.71
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.37
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3-methoxypropyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (CID 43153335) is 4-(3-methoxypropyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3-methoxypropyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3-methoxypropyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is COCCCn1c(-c2cccs2)n[nH]c1=S.
What is the InChIKey of 4-(3-methoxypropyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is LOEFPEBOESBLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3OS2/c1-14-6-3-5-13-9(11-12-10(13)15)8-4-2-7-16-8/h2,4,7H,3,5-6H2,1H3,(H,12,15).
What are the key properties of 4-(3-methoxypropyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
4-(3-methoxypropyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 255.37 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43153335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).