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

C10H9N5O4S — CID 5273669

IUPAC3-[(2,4-dinitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1SCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H9N5O4S/c1-13-6-11-12-10(13)20-5-7-2-3-8(14(16)17)4-9(7)15(18)19/h2-4,6H,5H2,1H3
InChIKeyDPUQGACLTMRKBK-UHFFFAOYSA-N
MW295.28 g/mol
LogP1.92
Rot. Bonds5

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

3-[(2,4-dinitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (PubChem CID 5273669) has the molecular formula C10H9N5O4S and a molecular weight of 295.28 g/mol. Its IUPAC name is 3-[(2,4-dinitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2,4-dinitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
PubChem CID5273669
Molecular FormulaC10H9N5O4S
Molecular Weight295.28 g/mol
Exact Mass295.04
IUPAC Name3-[(2,4-dinitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1SCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H9N5O4S/c1-13-6-11-12-10(13)20-5-7-2-3-8(14(16)17)4-9(7)15(18)19/h2-4,6H,5H2,1H3
InChIKeyDPUQGACLTMRKBK-UHFFFAOYSA-N
XLogP1.92
TPSA116.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[(2,4-dinitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(2,4-dinitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (CID 5273669) is 3-[(2,4-dinitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2,4-dinitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(2,4-dinitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is Cn1cnnc1SCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 3-[(2,4-dinitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The InChIKey is DPUQGACLTMRKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O4S/c1-13-6-11-12-10(13)20-5-7-2-3-8(14(16)17)4-9(7)15(18)19/h2-4,6H,5H2,1H3.
What are the key properties of 3-[(2,4-dinitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
3-[(2,4-dinitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole has a molecular weight of 295.28 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dinitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 5273669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).