4-(furan-2-ylmethylamino)-3-propyl-1H-1,2,4-triazole-5-thione

C10H14N4OS — CID 4725982

IUPAC4-(furan-2-ylmethylamino)-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1NCc1ccco1
InChIInChI=1S/C10H14N4OS/c1-2-4-9-12-13-10(16)14(9)11-7-8-5-3-6-15-8/h3,5-6,11H,2,4,7H2,1H3,(H,13,16)
InChIKeyYCZZMZFKYKNLBB-UHFFFAOYSA-N
MW238.32 g/mol
LogP2.23
Rot. Bonds5

About 4-(furan-2-ylmethylamino)-3-propyl-1H-1,2,4-triazole-5-thione

4-(furan-2-ylmethylamino)-3-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 4725982) has the molecular formula C10H14N4OS and a molecular weight of 238.32 g/mol. Its IUPAC name is 4-(furan-2-ylmethylamino)-3-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(furan-2-ylmethylamino)-3-propyl-1H-1,2,4-triazole-5-thione
PubChem CID4725982
Molecular FormulaC10H14N4OS
Molecular Weight238.32 g/mol
Exact Mass238.09
IUPAC Name4-(furan-2-ylmethylamino)-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1NCc1ccco1
InChIInChI=1S/C10H14N4OS/c1-2-4-9-12-13-10(16)14(9)11-7-8-5-3-6-15-8/h3,5-6,11H,2,4,7H2,1H3,(H,13,16)
InChIKeyYCZZMZFKYKNLBB-UHFFFAOYSA-N
XLogP2.23
TPSA58.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.32
LogP ≤ 52.23
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-(furan-2-ylmethylamino)-3-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(furan-2-ylmethylamino)-3-propyl-1H-1,2,4-triazole-5-thione (CID 4725982) is 4-(furan-2-ylmethylamino)-3-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(furan-2-ylmethylamino)-3-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(furan-2-ylmethylamino)-3-propyl-1H-1,2,4-triazole-5-thione is CCCc1n[nH]c(=S)n1NCc1ccco1.
What is the InChIKey of 4-(furan-2-ylmethylamino)-3-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is YCZZMZFKYKNLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4OS/c1-2-4-9-12-13-10(16)14(9)11-7-8-5-3-6-15-8/h3,5-6,11H,2,4,7H2,1H3,(H,13,16).
What are the key properties of 4-(furan-2-ylmethylamino)-3-propyl-1H-1,2,4-triazole-5-thione?
4-(furan-2-ylmethylamino)-3-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 238.32 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-ylmethylamino)-3-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4725982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).