5-methyl-3-[(2-nitrophenyl)disulfanyl]-1H-1,2,4-triazole

C9H8N4O2S2 — CID 66561919

IUPAC5-methyl-3-[(2-nitrophenyl)disulfanyl]-1H-1,2,4-triazole
SMILESCc1nc(SSc2ccccc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C9H8N4O2S2/c1-6-10-9(12-11-6)17-16-8-5-3-2-4-7(8)13(14)15/h2-5H,1H3,(H,10,11,12)
InChIKeyUTRPHTRRWQYBMX-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.82
Rot. Bonds4

About 5-methyl-3-[(2-nitrophenyl)disulfanyl]-1H-1,2,4-triazole

5-methyl-3-[(2-nitrophenyl)disulfanyl]-1H-1,2,4-triazole (PubChem CID 66561919) has the molecular formula C9H8N4O2S2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 5-methyl-3-[(2-nitrophenyl)disulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-methyl-3-[(2-nitrophenyl)disulfanyl]-1H-1,2,4-triazole
PubChem CID66561919
Molecular FormulaC9H8N4O2S2
Molecular Weight268.32 g/mol
Exact Mass268.01
IUPAC Name5-methyl-3-[(2-nitrophenyl)disulfanyl]-1H-1,2,4-triazole
SMILESCc1nc(SSc2ccccc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C9H8N4O2S2/c1-6-10-9(12-11-6)17-16-8-5-3-2-4-7(8)13(14)15/h2-5H,1H3,(H,10,11,12)
InChIKeyUTRPHTRRWQYBMX-UHFFFAOYSA-N
XLogP2.82
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'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-methyl-3-[(2-nitrophenyl)disulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-methyl-3-[(2-nitrophenyl)disulfanyl]-1H-1,2,4-triazole (CID 66561919) is 5-methyl-3-[(2-nitrophenyl)disulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-methyl-3-[(2-nitrophenyl)disulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-methyl-3-[(2-nitrophenyl)disulfanyl]-1H-1,2,4-triazole is Cc1nc(SSc2ccccc2[N+](=O)[O-])n[nH]1.
What is the InChIKey of 5-methyl-3-[(2-nitrophenyl)disulfanyl]-1H-1,2,4-triazole?
The InChIKey is UTRPHTRRWQYBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2S2/c1-6-10-9(12-11-6)17-16-8-5-3-2-4-7(8)13(14)15/h2-5H,1H3,(H,10,11,12).
What are the key properties of 5-methyl-3-[(2-nitrophenyl)disulfanyl]-1H-1,2,4-triazole?
5-methyl-3-[(2-nitrophenyl)disulfanyl]-1H-1,2,4-triazole has a molecular weight of 268.32 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(2-nitrophenyl)disulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 66561919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).