4,5-dimethyl-2-[(E)-4-sulfanylbut-2-enyl]-1,2,4-triazol-3-one

C8H13N3OS — CID 164646619

IUPAC4,5-dimethyl-2-[(E)-4-sulfanylbut-2-enyl]-1,2,4-triazol-3-one
SMILESCc1nn(C/C=C/CS)c(=O)n1C
InChIInChI=1S/C8H13N3OS/c1-7-9-11(5-3-4-6-13)8(12)10(7)2/h3-4,13H,5-6H2,1-2H3/b4-3+
InChIKeyLKFKSYUFKZKPLH-ONEGZZNKSA-N
MW199.28 g/mol
LogP0.38
Rot. Bonds3

About 4,5-dimethyl-2-[(E)-4-sulfanylbut-2-enyl]-1,2,4-triazol-3-one

4,5-dimethyl-2-[(E)-4-sulfanylbut-2-enyl]-1,2,4-triazol-3-one (PubChem CID 164646619) has the molecular formula C8H13N3OS and a molecular weight of 199.28 g/mol. Its IUPAC name is 4,5-dimethyl-2-[(E)-4-sulfanylbut-2-enyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4,5-dimethyl-2-[(E)-4-sulfanylbut-2-enyl]-1,2,4-triazol-3-one
PubChem CID164646619
Molecular FormulaC8H13N3OS
Molecular Weight199.28 g/mol
Exact Mass199.08
IUPAC Name4,5-dimethyl-2-[(E)-4-sulfanylbut-2-enyl]-1,2,4-triazol-3-one
SMILESCc1nn(C/C=C/CS)c(=O)n1C
InChIInChI=1S/C8H13N3OS/c1-7-9-11(5-3-4-6-13)8(12)10(7)2/h3-4,13H,5-6H2,1-2H3/b4-3+
InChIKeyLKFKSYUFKZKPLH-ONEGZZNKSA-N
XLogP0.38
TPSA39.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[(E)-4-sulfanylbut-2-enyl]-1,2,4-triazol-3-one?
The IUPAC name of 4,5-dimethyl-2-[(E)-4-sulfanylbut-2-enyl]-1,2,4-triazol-3-one (CID 164646619) is 4,5-dimethyl-2-[(E)-4-sulfanylbut-2-enyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4,5-dimethyl-2-[(E)-4-sulfanylbut-2-enyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4,5-dimethyl-2-[(E)-4-sulfanylbut-2-enyl]-1,2,4-triazol-3-one is Cc1nn(C/C=C/CS)c(=O)n1C.
What is the InChIKey of 4,5-dimethyl-2-[(E)-4-sulfanylbut-2-enyl]-1,2,4-triazol-3-one?
The InChIKey is LKFKSYUFKZKPLH-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H13N3OS/c1-7-9-11(5-3-4-6-13)8(12)10(7)2/h3-4,13H,5-6H2,1-2H3/b4-3+.
What are the key properties of 4,5-dimethyl-2-[(E)-4-sulfanylbut-2-enyl]-1,2,4-triazol-3-one?
4,5-dimethyl-2-[(E)-4-sulfanylbut-2-enyl]-1,2,4-triazol-3-one has a molecular weight of 199.28 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[(E)-4-sulfanylbut-2-enyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 164646619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).