2-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one

C11H11N5O2S2 — CID 46259735

IUPAC2-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one
SMILESCCSc1nnc(N2C(=O)Nc3ccccc3N2O)s1
InChIInChI=1S/C11H11N5O2S2/c1-2-19-11-14-13-10(20-11)15-9(17)12-7-5-3-4-6-8(7)16(15)18/h3-6,18H,2H2,1H3,(H,12,17)
InChIKeyQNTLPIBFLNHNTI-UHFFFAOYSA-N
MW309.38 g/mol
LogP2.81
Rot. Bonds3

About 2-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one

2-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one (PubChem CID 46259735) has the molecular formula C11H11N5O2S2 and a molecular weight of 309.38 g/mol. Its IUPAC name is 2-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one.

Molecular Properties

Compound Name2-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one
PubChem CID46259735
Molecular FormulaC11H11N5O2S2
Molecular Weight309.38 g/mol
Exact Mass309.04
IUPAC Name2-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one
SMILESCCSc1nnc(N2C(=O)Nc3ccccc3N2O)s1
InChIInChI=1S/C11H11N5O2S2/c1-2-19-11-14-13-10(20-11)15-9(17)12-7-5-3-4-6-8(7)16(15)18/h3-6,18H,2H2,1H3,(H,12,17)
InChIKeyQNTLPIBFLNHNTI-UHFFFAOYSA-N
XLogP2.81
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one
CID 46259727
1-(5-Ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylurea
CID 3279858
1-(5-(Isopropylthio)-1,3,4-thiadiazol-2-yl)-3-phenylurea
CID 7385417

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one?
The IUPAC name of 2-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one (CID 46259735) is 2-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one.
What is the SMILES notation for 2-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one?
The canonical SMILES for 2-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one is CCSc1nnc(N2C(=O)Nc3ccccc3N2O)s1.
What is the InChIKey of 2-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one?
The InChIKey is QNTLPIBFLNHNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O2S2/c1-2-19-11-14-13-10(20-11)15-9(17)12-7-5-3-4-6-8(7)16(15)18/h3-6,18H,2H2,1H3,(H,12,17).
What are the key properties of 2-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one?
2-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one has a molecular weight of 309.38 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one is sourced from PubChem (CID 46259735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).