5-(5-methyl-2-nitrophenyl)-1,2-dihydro-1,2,4-triazole-3-thione

C9H8N4O2S — CID 65462227

IUPAC5-(5-methyl-2-nitrophenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCc1ccc([N+](=O)[O-])c(-c2nc(=S)[nH][nH]2)c1
InChIInChI=1S/C9H8N4O2S/c1-5-2-3-7(13(14)15)6(4-5)8-10-9(16)12-11-8/h2-4H,1H3,(H2,10,11,12,16)
InChIKeyHQFCHTNRSDNTFG-UHFFFAOYSA-N
MW236.26 g/mol
LogP2.35
Rot. Bonds2

About 5-(5-methyl-2-nitrophenyl)-1,2-dihydro-1,2,4-triazole-3-thione

5-(5-methyl-2-nitrophenyl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 65462227) has the molecular formula C9H8N4O2S and a molecular weight of 236.26 g/mol. Its IUPAC name is 5-(5-methyl-2-nitrophenyl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(5-methyl-2-nitrophenyl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID65462227
Molecular FormulaC9H8N4O2S
Molecular Weight236.26 g/mol
Exact Mass236.04
IUPAC Name5-(5-methyl-2-nitrophenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCc1ccc([N+](=O)[O-])c(-c2nc(=S)[nH][nH]2)c1
InChIInChI=1S/C9H8N4O2S/c1-5-2-3-7(13(14)15)6(4-5)8-10-9(16)12-11-8/h2-4H,1H3,(H2,10,11,12,16)
InChIKeyHQFCHTNRSDNTFG-UHFFFAOYSA-N
XLogP2.35
TPSA87.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2-bromo-5-methylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 81112656
4-methyl-2-(4-methylphenyl)-1-nitrobenzene
CID 57163038
5-(5-methyl-2-nitrophenyl)-3-phenyl-1H-1,2,4-triazole
CID 101494239
4-methyl-2-nitrophenolate
CID 6989903
[2-(5-methyl-2-nitrophenyl)-1,3-oxazol-4-yl]methanamine
CID 65461245
5-(5-methyl-2-nitrophenyl)-1,3,4-oxadiazol-2-amine
CID 65461215
4-(methoxymethyl)-2-(5-methyl-2-nitrophenyl)-1,3-oxazole-5-carboxylic acid
CID 114373878
sodium 4-methyl-2-nitrophenolate
CID 12989561
CID 89213889
CID 89213889
2-(4-methyl-2-nitrophenyl)-1H-imidazole
CID 67618498
2-[5-(5-methyl-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 65462851
[4-ethyl-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol
CID 115396620

Frequently Asked Questions

What is the IUPAC name of 5-(5-methyl-2-nitrophenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(5-methyl-2-nitrophenyl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 65462227) is 5-(5-methyl-2-nitrophenyl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(5-methyl-2-nitrophenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(5-methyl-2-nitrophenyl)-1,2-dihydro-1,2,4-triazole-3-thione is Cc1ccc([N+](=O)[O-])c(-c2nc(=S)[nH][nH]2)c1.
What is the InChIKey of 5-(5-methyl-2-nitrophenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is HQFCHTNRSDNTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2S/c1-5-2-3-7(13(14)15)6(4-5)8-10-9(16)12-11-8/h2-4H,1H3,(H2,10,11,12,16).
What are the key properties of 5-(5-methyl-2-nitrophenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(5-methyl-2-nitrophenyl)-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 236.26 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methyl-2-nitrophenyl)-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 65462227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).