2-[N-methyl-2-nitro-4-(1H-1,2,4-triazol-5-yldiazenyl)anilino]ethyl hydrogen sulfate

C11H13N7O6S — CID 136608708

IUPAC2-[N-methyl-2-nitro-4-(1H-1,2,4-triazol-5-yldiazenyl)anilino]ethyl hydrogen sulfate
SMILESCN(CCOS(=O)(=O)O)c1ccc(/N=N/c2ncn[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13N7O6S/c1-17(4-5-24-25(21,22)23)9-3-2-8(6-10(9)18(19)20)14-16-11-12-7-13-15-11/h2-3,6-7H,4-5H2,1H3,(H,12,13,15)(H,21,22,23)/b16-14+
InChIKeyHCYPTBQRZNDYDU-JQIJEIRASA-N
MW371.34 g/mol
LogP1.38
Rot. Bonds8

About 2-[N-methyl-2-nitro-4-(1H-1,2,4-triazol-5-yldiazenyl)anilino]ethyl hydrogen sulfate

2-[N-methyl-2-nitro-4-(1H-1,2,4-triazol-5-yldiazenyl)anilino]ethyl hydrogen sulfate (PubChem CID 136608708) has the molecular formula C11H13N7O6S and a molecular weight of 371.34 g/mol. Its IUPAC name is 2-[N-methyl-2-nitro-4-(1H-1,2,4-triazol-5-yldiazenyl)anilino]ethyl hydrogen sulfate.

Molecular Properties

Compound Name2-[N-methyl-2-nitro-4-(1H-1,2,4-triazol-5-yldiazenyl)anilino]ethyl hydrogen sulfate
PubChem CID136608708
Molecular FormulaC11H13N7O6S
Molecular Weight371.34 g/mol
Exact Mass371.06
IUPAC Name2-[N-methyl-2-nitro-4-(1H-1,2,4-triazol-5-yldiazenyl)anilino]ethyl hydrogen sulfate
SMILESCN(CCOS(=O)(=O)O)c1ccc(/N=N/c2ncn[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13N7O6S/c1-17(4-5-24-25(21,22)23)9-3-2-8(6-10(9)18(19)20)14-16-11-12-7-13-15-11/h2-3,6-7H,4-5H2,1H3,(H,12,13,15)(H,21,22,23)/b16-14+
InChIKeyHCYPTBQRZNDYDU-JQIJEIRASA-N
XLogP1.38
TPSA176.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[N-methyl-2-nitro-4-(1H-1,2,4-triazol-5-yldiazenyl)anilino]ethyl hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[N-methyl-2-nitro-4-(1H-1,2,4-triazol-5-yldiazenyl)anilino]ethyl hydrogen sulfate?
The IUPAC name of 2-[N-methyl-2-nitro-4-(1H-1,2,4-triazol-5-yldiazenyl)anilino]ethyl hydrogen sulfate (CID 136608708) is 2-[N-methyl-2-nitro-4-(1H-1,2,4-triazol-5-yldiazenyl)anilino]ethyl hydrogen sulfate.
What is the SMILES notation for 2-[N-methyl-2-nitro-4-(1H-1,2,4-triazol-5-yldiazenyl)anilino]ethyl hydrogen sulfate?
The canonical SMILES for 2-[N-methyl-2-nitro-4-(1H-1,2,4-triazol-5-yldiazenyl)anilino]ethyl hydrogen sulfate is CN(CCOS(=O)(=O)O)c1ccc(/N=N/c2ncn[nH]2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[N-methyl-2-nitro-4-(1H-1,2,4-triazol-5-yldiazenyl)anilino]ethyl hydrogen sulfate?
The InChIKey is HCYPTBQRZNDYDU-JQIJEIRASA-N. The full InChI is InChI=1S/C11H13N7O6S/c1-17(4-5-24-25(21,22)23)9-3-2-8(6-10(9)18(19)20)14-16-11-12-7-13-15-11/h2-3,6-7H,4-5H2,1H3,(H,12,13,15)(H,21,22,23)/b16-14+.
What are the key properties of 2-[N-methyl-2-nitro-4-(1H-1,2,4-triazol-5-yldiazenyl)anilino]ethyl hydrogen sulfate?
2-[N-methyl-2-nitro-4-(1H-1,2,4-triazol-5-yldiazenyl)anilino]ethyl hydrogen sulfate has a molecular weight of 371.34 g/mol, XLogP of 1.38, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-methyl-2-nitro-4-(1H-1,2,4-triazol-5-yldiazenyl)anilino]ethyl hydrogen sulfate is sourced from PubChem (CID 136608708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).