4-benzyl-3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-one

C12H13N3OS — CID 17434331

IUPAC4-benzyl-3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-one
SMILESC=CCSc1n[nH]c(=O)n1Cc1ccccc1
InChIInChI=1S/C12H13N3OS/c1-2-8-17-12-14-13-11(16)15(12)9-10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H,13,16)
InChIKeyYKXFQEATCCDTTF-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.90
Rot. Bonds5

About 4-benzyl-3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-one

4-benzyl-3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 17434331) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 4-benzyl-3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-benzyl-3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-one
PubChem CID17434331
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name4-benzyl-3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-one
SMILESC=CCSc1n[nH]c(=O)n1Cc1ccccc1
InChIInChI=1S/C12H13N3OS/c1-2-8-17-12-14-13-11(16)15(12)9-10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H,13,16)
InChIKeyYKXFQEATCCDTTF-UHFFFAOYSA-N
XLogP1.90
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-benzyl-3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-one (CID 17434331) is 4-benzyl-3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-benzyl-3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-benzyl-3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-one is C=CCSc1n[nH]c(=O)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is YKXFQEATCCDTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-2-8-17-12-14-13-11(16)15(12)9-10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H,13,16).
What are the key properties of 4-benzyl-3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-one?
4-benzyl-3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 247.32 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 17434331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).