5-[(4-nitrophenyl)methylsulfonyl]-1H-1,2,4-triazol-3-amine

C9H9N5O4S — CID 2292623

IUPAC5-[(4-nitrophenyl)methylsulfonyl]-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C9H9N5O4S/c10-8-11-9(13-12-8)19(17,18)5-6-1-3-7(4-2-6)14(15)16/h1-4H,5H2,(H3,10,11,12,13)
InChIKeyBMDISNAOAJURMB-UHFFFAOYSA-N
MW283.27 g/mol
LogP0.27
Rot. Bonds4

About 5-[(4-nitrophenyl)methylsulfonyl]-1H-1,2,4-triazol-3-amine

5-[(4-nitrophenyl)methylsulfonyl]-1H-1,2,4-triazol-3-amine (PubChem CID 2292623) has the molecular formula C9H9N5O4S and a molecular weight of 283.27 g/mol. Its IUPAC name is 5-[(4-nitrophenyl)methylsulfonyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[(4-nitrophenyl)methylsulfonyl]-1H-1,2,4-triazol-3-amine
PubChem CID2292623
Molecular FormulaC9H9N5O4S
Molecular Weight283.27 g/mol
Exact Mass283.04
IUPAC Name5-[(4-nitrophenyl)methylsulfonyl]-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C9H9N5O4S/c10-8-11-9(13-12-8)19(17,18)5-6-1-3-7(4-2-6)14(15)16/h1-4H,5H2,(H3,10,11,12,13)
InChIKeyBMDISNAOAJURMB-UHFFFAOYSA-N
XLogP0.27
TPSA144.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 50.27
H-Bond Donors ≤ 52
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-[(4-nitrophenyl)methylsulfonyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[(4-nitrophenyl)methylsulfonyl]-1H-1,2,4-triazol-3-amine (CID 2292623) is 5-[(4-nitrophenyl)methylsulfonyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[(4-nitrophenyl)methylsulfonyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[(4-nitrophenyl)methylsulfonyl]-1H-1,2,4-triazol-3-amine is Nc1n[nH]c(S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 5-[(4-nitrophenyl)methylsulfonyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is BMDISNAOAJURMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O4S/c10-8-11-9(13-12-8)19(17,18)5-6-1-3-7(4-2-6)14(15)16/h1-4H,5H2,(H3,10,11,12,13).
What are the key properties of 5-[(4-nitrophenyl)methylsulfonyl]-1H-1,2,4-triazol-3-amine?
5-[(4-nitrophenyl)methylsulfonyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 283.27 g/mol, XLogP of 0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-nitrophenyl)methylsulfonyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 2292623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).