3-butylsulfanyl-4-phenyl-1H-1,2,4-triazol-5-one

C12H15N3OS — CID 23244012

IUPAC3-butylsulfanyl-4-phenyl-1H-1,2,4-triazol-5-one
SMILESCCCCSc1n[nH]c(=O)n1-c1ccccc1
InChIInChI=1S/C12H15N3OS/c1-2-3-9-17-12-14-13-11(16)15(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H,13,16)
InChIKeyIMTIXMZJVCPQKM-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.45
Rot. Bonds5

About 3-butylsulfanyl-4-phenyl-1H-1,2,4-triazol-5-one

3-butylsulfanyl-4-phenyl-1H-1,2,4-triazol-5-one (PubChem CID 23244012) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 3-butylsulfanyl-4-phenyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-butylsulfanyl-4-phenyl-1H-1,2,4-triazol-5-one
PubChem CID23244012
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name3-butylsulfanyl-4-phenyl-1H-1,2,4-triazol-5-one
SMILESCCCCSc1n[nH]c(=O)n1-c1ccccc1
InChIInChI=1S/C12H15N3OS/c1-2-3-9-17-12-14-13-11(16)15(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H,13,16)
InChIKeyIMTIXMZJVCPQKM-UHFFFAOYSA-N
XLogP2.45
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butylsulfanyl-4-phenyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-butylsulfanyl-4-phenyl-1H-1,2,4-triazol-5-one (CID 23244012) is 3-butylsulfanyl-4-phenyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-butylsulfanyl-4-phenyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-butylsulfanyl-4-phenyl-1H-1,2,4-triazol-5-one is CCCCSc1n[nH]c(=O)n1-c1ccccc1.
What is the InChIKey of 3-butylsulfanyl-4-phenyl-1H-1,2,4-triazol-5-one?
The InChIKey is IMTIXMZJVCPQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-2-3-9-17-12-14-13-11(16)15(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H,13,16).
What are the key properties of 3-butylsulfanyl-4-phenyl-1H-1,2,4-triazol-5-one?
3-butylsulfanyl-4-phenyl-1H-1,2,4-triazol-5-one has a molecular weight of 249.34 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-4-phenyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 23244012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).