3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-phenyl-1H-1,2,4-triazol-5-one

C13H12N4OS2 — CID 2743980

IUPAC3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-phenyl-1H-1,2,4-triazol-5-one
SMILESCc1nc(CSc2n[nH]c(=O)n2-c2ccccc2)cs1
InChIInChI=1S/C13H12N4OS2/c1-9-14-10(7-19-9)8-20-13-16-15-12(18)17(13)11-5-3-2-4-6-11/h2-7H,8H2,1H3,(H,15,18)
InChIKeyMJIOPPGRGOBORP-UHFFFAOYSA-N
MW304.40 g/mol
LogP2.62
Rot. Bonds4

About 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-phenyl-1H-1,2,4-triazol-5-one

3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-phenyl-1H-1,2,4-triazol-5-one (PubChem CID 2743980) has the molecular formula C13H12N4OS2 and a molecular weight of 304.40 g/mol. Its IUPAC name is 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-phenyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-phenyl-1H-1,2,4-triazol-5-one
PubChem CID2743980
Molecular FormulaC13H12N4OS2
Molecular Weight304.40 g/mol
Exact Mass304.05
IUPAC Name3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-phenyl-1H-1,2,4-triazol-5-one
SMILESCc1nc(CSc2n[nH]c(=O)n2-c2ccccc2)cs1
InChIInChI=1S/C13H12N4OS2/c1-9-14-10(7-19-9)8-20-13-16-15-12(18)17(13)11-5-3-2-4-6-11/h2-7H,8H2,1H3,(H,15,18)
InChIKeyMJIOPPGRGOBORP-UHFFFAOYSA-N
XLogP2.62
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-phenyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-phenyl-1H-1,2,4-triazol-5-one (CID 2743980) is 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-phenyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-phenyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-phenyl-1H-1,2,4-triazol-5-one is Cc1nc(CSc2n[nH]c(=O)n2-c2ccccc2)cs1.
What is the InChIKey of 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-phenyl-1H-1,2,4-triazol-5-one?
The InChIKey is MJIOPPGRGOBORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS2/c1-9-14-10(7-19-9)8-20-13-16-15-12(18)17(13)11-5-3-2-4-6-11/h2-7H,8H2,1H3,(H,15,18).
What are the key properties of 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-phenyl-1H-1,2,4-triazol-5-one?
3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-phenyl-1H-1,2,4-triazol-5-one has a molecular weight of 304.40 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-phenyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 2743980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).