5-[(3,5-dinitrophenyl)methylsulfanyl]-1H-1,2,4-triazole

C9H7N5O4S — CID 5273659

IUPAC5-[(3,5-dinitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1cc(CSc2ncn[nH]2)cc([N+](=O)[O-])c1
InChIInChI=1S/C9H7N5O4S/c15-13(16)7-1-6(2-8(3-7)14(17)18)4-19-9-10-5-11-12-9/h1-3,5H,4H2,(H,10,11,12)
InChIKeyVEDDXEDOPIMCMA-UHFFFAOYSA-N
MW281.25 g/mol
LogP1.91
Rot. Bonds5

About 5-[(3,5-dinitrophenyl)methylsulfanyl]-1H-1,2,4-triazole

5-[(3,5-dinitrophenyl)methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 5273659) has the molecular formula C9H7N5O4S and a molecular weight of 281.25 g/mol. Its IUPAC name is 5-[(3,5-dinitrophenyl)methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(3,5-dinitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
PubChem CID5273659
Molecular FormulaC9H7N5O4S
Molecular Weight281.25 g/mol
Exact Mass281.02
IUPAC Name5-[(3,5-dinitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1cc(CSc2ncn[nH]2)cc([N+](=O)[O-])c1
InChIInChI=1S/C9H7N5O4S/c15-13(16)7-1-6(2-8(3-7)14(17)18)4-19-9-10-5-11-12-9/h1-3,5H,4H2,(H,10,11,12)
InChIKeyVEDDXEDOPIMCMA-UHFFFAOYSA-N
XLogP1.91
TPSA127.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.25
LogP ≤ 51.91
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 5-[(3,5-dinitrophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(3,5-dinitrophenyl)methylsulfanyl]-1H-1,2,4-triazole (CID 5273659) is 5-[(3,5-dinitrophenyl)methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(3,5-dinitrophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(3,5-dinitrophenyl)methylsulfanyl]-1H-1,2,4-triazole is O=[N+]([O-])c1cc(CSc2ncn[nH]2)cc([N+](=O)[O-])c1.
What is the InChIKey of 5-[(3,5-dinitrophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is VEDDXEDOPIMCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N5O4S/c15-13(16)7-1-6(2-8(3-7)14(17)18)4-19-9-10-5-11-12-9/h1-3,5H,4H2,(H,10,11,12).
What are the key properties of 5-[(3,5-dinitrophenyl)methylsulfanyl]-1H-1,2,4-triazole?
5-[(3,5-dinitrophenyl)methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 281.25 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dinitrophenyl)methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 5273659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).