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

C9H9N3OS — CID 1238846

IUPAC3-methylsulfanyl-4-phenyl-1H-1,2,4-triazol-5-one
SMILESCSc1n[nH]c(=O)n1-c1ccccc1
InChIInChI=1S/C9H9N3OS/c1-14-9-11-10-8(13)12(9)7-5-3-2-4-6-7/h2-6H,1H3,(H,10,13)
InChIKeyVMAVIGOIVLHMHG-UHFFFAOYSA-N
MW207.26 g/mol
LogP1.28
Rot. Bonds2

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

3-methylsulfanyl-4-phenyl-1H-1,2,4-triazol-5-one (PubChem CID 1238846) has the molecular formula C9H9N3OS and a molecular weight of 207.26 g/mol. Its IUPAC name is 3-methylsulfanyl-4-phenyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-methylsulfanyl-4-phenyl-1H-1,2,4-triazol-5-one
PubChem CID1238846
Molecular FormulaC9H9N3OS
Molecular Weight207.26 g/mol
Exact Mass207.05
IUPAC Name3-methylsulfanyl-4-phenyl-1H-1,2,4-triazol-5-one
SMILESCSc1n[nH]c(=O)n1-c1ccccc1
InChIInChI=1S/C9H9N3OS/c1-14-9-11-10-8(13)12(9)7-5-3-2-4-6-7/h2-6H,1H3,(H,10,13)
InChIKeyVMAVIGOIVLHMHG-UHFFFAOYSA-N
XLogP1.28
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.26
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-4-phenyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-methylsulfanyl-4-phenyl-1H-1,2,4-triazol-5-one (CID 1238846) is 3-methylsulfanyl-4-phenyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-methylsulfanyl-4-phenyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-methylsulfanyl-4-phenyl-1H-1,2,4-triazol-5-one is CSc1n[nH]c(=O)n1-c1ccccc1.
What is the InChIKey of 3-methylsulfanyl-4-phenyl-1H-1,2,4-triazol-5-one?
The InChIKey is VMAVIGOIVLHMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3OS/c1-14-9-11-10-8(13)12(9)7-5-3-2-4-6-7/h2-6H,1H3,(H,10,13).
What are the key properties of 3-methylsulfanyl-4-phenyl-1H-1,2,4-triazol-5-one?
3-methylsulfanyl-4-phenyl-1H-1,2,4-triazol-5-one has a molecular weight of 207.26 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-4-phenyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 1238846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).