5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-phenyl-4H-pyrazol-3-one

C13H12N4OS2 — CID 943179

IUPAC5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-phenyl-4H-pyrazol-3-one
SMILESCc1nnc(SCC2=NN(c3ccccc3)C(=O)C2)s1
InChIInChI=1S/C13H12N4OS2/c1-9-14-15-13(20-9)19-8-10-7-12(18)17(16-10)11-5-3-2-4-6-11/h2-6H,7-8H2,1H3
InChIKeyWJEBYYSSXRHNOJ-UHFFFAOYSA-N
MW304.40 g/mol
LogP2.73
Rot. Bonds4

About 5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-phenyl-4H-pyrazol-3-one

5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-phenyl-4H-pyrazol-3-one (PubChem CID 943179) has the molecular formula C13H12N4OS2 and a molecular weight of 304.40 g/mol. Its IUPAC name is 5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-phenyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-phenyl-4H-pyrazol-3-one
PubChem CID943179
Molecular FormulaC13H12N4OS2
Molecular Weight304.40 g/mol
Exact Mass304.05
IUPAC Name5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-phenyl-4H-pyrazol-3-one
SMILESCc1nnc(SCC2=NN(c3ccccc3)C(=O)C2)s1
InChIInChI=1S/C13H12N4OS2/c1-9-14-15-13(20-9)19-8-10-7-12(18)17(16-10)11-5-3-2-4-6-11/h2-6H,7-8H2,1H3
InChIKeyWJEBYYSSXRHNOJ-UHFFFAOYSA-N
XLogP2.73
TPSA58.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-phenyl-4H-pyrazol-3-one?
The IUPAC name of 5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-phenyl-4H-pyrazol-3-one (CID 943179) is 5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-phenyl-4H-pyrazol-3-one.
What is the SMILES notation for 5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-phenyl-4H-pyrazol-3-one?
The canonical SMILES for 5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-phenyl-4H-pyrazol-3-one is Cc1nnc(SCC2=NN(c3ccccc3)C(=O)C2)s1.
What is the InChIKey of 5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-phenyl-4H-pyrazol-3-one?
The InChIKey is WJEBYYSSXRHNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS2/c1-9-14-15-13(20-9)19-8-10-7-12(18)17(16-10)11-5-3-2-4-6-11/h2-6H,7-8H2,1H3.
What are the key properties of 5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-phenyl-4H-pyrazol-3-one?
5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-phenyl-4H-pyrazol-3-one has a molecular weight of 304.40 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-phenyl-4H-pyrazol-3-one is sourced from PubChem (CID 943179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).