2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone

C11H10N4O3S — CID 693012

IUPAC2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone
SMILESCc1nc(SCC(=O)c2cccc([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C11H10N4O3S/c1-7-12-11(14-13-7)19-6-10(16)8-3-2-4-9(5-8)15(17)18/h2-5H,6H2,1H3,(H,12,13,14)
InChIKeyDFXJQXNRQUMQRP-UHFFFAOYSA-N
MW278.29 g/mol
LogP2.00
Rot. Bonds5

About 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone

2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone (PubChem CID 693012) has the molecular formula C11H10N4O3S and a molecular weight of 278.29 g/mol. Its IUPAC name is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone
PubChem CID693012
Molecular FormulaC11H10N4O3S
Molecular Weight278.29 g/mol
Exact Mass278.05
IUPAC Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone
SMILESCc1nc(SCC(=O)c2cccc([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C11H10N4O3S/c1-7-12-11(14-13-7)19-6-10(16)8-3-2-4-9(5-8)15(17)18/h2-5H,6H2,1H3,(H,12,13,14)
InChIKeyDFXJQXNRQUMQRP-UHFFFAOYSA-N
XLogP2.00
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone (CID 693012) is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone is Cc1nc(SCC(=O)c2cccc([N+](=O)[O-])c2)n[nH]1.
What is the InChIKey of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone?
The InChIKey is DFXJQXNRQUMQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3S/c1-7-12-11(14-13-7)19-6-10(16)8-3-2-4-9(5-8)15(17)18/h2-5H,6H2,1H3,(H,12,13,14).
What are the key properties of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone?
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone has a molecular weight of 278.29 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 693012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).