4-amino-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione

C8H7N5O2S — CID 13074617

IUPAC4-amino-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione
SMILESNn1c(-c2ccc([N+](=O)[O-])cc2)n[nH]c1=S
InChIInChI=1S/C8H7N5O2S/c9-12-7(10-11-8(12)16)5-1-3-6(4-2-5)13(14)15/h1-4H,9H2,(H,11,16)
InChIKeyZYJYOCGKQGVVKB-UHFFFAOYSA-N
MW237.24 g/mol
LogP1.23
Rot. Bonds2

About 4-amino-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione

4-amino-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 13074617) has the molecular formula C8H7N5O2S and a molecular weight of 237.24 g/mol. Its IUPAC name is 4-amino-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID13074617
Molecular FormulaC8H7N5O2S
Molecular Weight237.24 g/mol
Exact Mass237.03
IUPAC Name4-amino-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione
SMILESNn1c(-c2ccc([N+](=O)[O-])cc2)n[nH]c1=S
InChIInChI=1S/C8H7N5O2S/c9-12-7(10-11-8(12)16)5-1-3-6(4-2-5)13(14)15/h1-4H,9H2,(H,11,16)
InChIKeyZYJYOCGKQGVVKB-UHFFFAOYSA-N
XLogP1.23
TPSA102.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.24
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione (CID 13074617) is 4-amino-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione is Nn1c(-c2ccc([N+](=O)[O-])cc2)n[nH]c1=S.
What is the InChIKey of 4-amino-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ZYJYOCGKQGVVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5O2S/c9-12-7(10-11-8(12)16)5-1-3-6(4-2-5)13(14)15/h1-4H,9H2,(H,11,16).
What are the key properties of 4-amino-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione?
4-amino-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 237.24 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 13074617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).