3-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one

C13H14N4OS2 — CID 5309570

IUPAC3-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one
SMILESCCSc1nnc(Cn2c(=O)sc3ccccc32)n1C
InChIInChI=1S/C13H14N4OS2/c1-3-19-12-15-14-11(16(12)2)8-17-9-6-4-5-7-10(9)20-13(17)18/h4-7H,3,8H2,1-2H3
InChIKeyFNGFWHTUROHNOF-UHFFFAOYSA-N
MW306.42 g/mol
LogP2.35
Rot. Bonds4

About 3-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one

3-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one (PubChem CID 5309570) has the molecular formula C13H14N4OS2 and a molecular weight of 306.42 g/mol. Its IUPAC name is 3-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one
PubChem CID5309570
Molecular FormulaC13H14N4OS2
Molecular Weight306.42 g/mol
Exact Mass306.06
IUPAC Name3-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one
SMILESCCSc1nnc(Cn2c(=O)sc3ccccc32)n1C
InChIInChI=1S/C13H14N4OS2/c1-3-19-12-15-14-11(16(12)2)8-17-9-6-4-5-7-10(9)20-13(17)18/h4-7H,3,8H2,1-2H3
InChIKeyFNGFWHTUROHNOF-UHFFFAOYSA-N
XLogP2.35
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.42
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one (CID 5309570) is 3-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one is CCSc1nnc(Cn2c(=O)sc3ccccc32)n1C.
What is the InChIKey of 3-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one?
The InChIKey is FNGFWHTUROHNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS2/c1-3-19-12-15-14-11(16(12)2)8-17-9-6-4-5-7-10(9)20-13(17)18/h4-7H,3,8H2,1-2H3.
What are the key properties of 3-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one?
3-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one has a molecular weight of 306.42 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 5309570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).