3-(4-acetyl-2-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one

C12H12N4O4S — CID 62884286

IUPAC3-(4-acetyl-2-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2ccc(C(C)=O)cc2[N+](=O)[O-])n[nH]c1=O
InChIInChI=1S/C12H12N4O4S/c1-3-15-11(18)13-14-12(15)21-10-5-4-8(7(2)17)6-9(10)16(19)20/h4-6H,3H2,1-2H3,(H,13,18)
InChIKeyBQSPUCVMJZUHFE-UHFFFAOYSA-N
MW308.32 g/mol
LogP1.85
Rot. Bonds5

About 3-(4-acetyl-2-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one

3-(4-acetyl-2-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 62884286) has the molecular formula C12H12N4O4S and a molecular weight of 308.32 g/mol. Its IUPAC name is 3-(4-acetyl-2-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(4-acetyl-2-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID62884286
Molecular FormulaC12H12N4O4S
Molecular Weight308.32 g/mol
Exact Mass308.06
IUPAC Name3-(4-acetyl-2-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2ccc(C(C)=O)cc2[N+](=O)[O-])n[nH]c1=O
InChIInChI=1S/C12H12N4O4S/c1-3-15-11(18)13-14-12(15)21-10-5-4-8(7(2)17)6-9(10)16(19)20/h4-6H,3H2,1-2H3,(H,13,18)
InChIKeyBQSPUCVMJZUHFE-UHFFFAOYSA-N
XLogP1.85
TPSA110.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-2-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(4-acetyl-2-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (CID 62884286) is 3-(4-acetyl-2-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(4-acetyl-2-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(4-acetyl-2-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(Sc2ccc(C(C)=O)cc2[N+](=O)[O-])n[nH]c1=O.
What is the InChIKey of 3-(4-acetyl-2-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is BQSPUCVMJZUHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4S/c1-3-15-11(18)13-14-12(15)21-10-5-4-8(7(2)17)6-9(10)16(19)20/h4-6H,3H2,1-2H3,(H,13,18).
What are the key properties of 3-(4-acetyl-2-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
3-(4-acetyl-2-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 308.32 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyl-2-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62884286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).