3-(2,4-dinitrophenyl)sulfanyl-1H-1,2,4-triazol-5-amine

C8H6N6O4S — CID 3533059

IUPAC3-(2,4-dinitrophenyl)sulfanyl-1H-1,2,4-triazol-5-amine
SMILESNc1nc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C8H6N6O4S/c9-7-10-8(12-11-7)19-6-2-1-4(13(15)16)3-5(6)14(17)18/h1-3H,(H3,9,10,11,12)
InChIKeyLZVNQLGVJNAKHH-UHFFFAOYSA-N
MW282.24 g/mol
LogP1.35
Rot. Bonds4

About 3-(2,4-dinitrophenyl)sulfanyl-1H-1,2,4-triazol-5-amine

3-(2,4-dinitrophenyl)sulfanyl-1H-1,2,4-triazol-5-amine (PubChem CID 3533059) has the molecular formula C8H6N6O4S and a molecular weight of 282.24 g/mol. Its IUPAC name is 3-(2,4-dinitrophenyl)sulfanyl-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-(2,4-dinitrophenyl)sulfanyl-1H-1,2,4-triazol-5-amine
PubChem CID3533059
Molecular FormulaC8H6N6O4S
Molecular Weight282.24 g/mol
Exact Mass282.02
IUPAC Name3-(2,4-dinitrophenyl)sulfanyl-1H-1,2,4-triazol-5-amine
SMILESNc1nc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C8H6N6O4S/c9-7-10-8(12-11-7)19-6-2-1-4(13(15)16)3-5(6)14(17)18/h1-3H,(H3,9,10,11,12)
InChIKeyLZVNQLGVJNAKHH-UHFFFAOYSA-N
XLogP1.35
TPSA153.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 51.35
H-Bond Donors ≤ 52
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)sulfanyl-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-(2,4-dinitrophenyl)sulfanyl-1H-1,2,4-triazol-5-amine (CID 3533059) is 3-(2,4-dinitrophenyl)sulfanyl-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-(2,4-dinitrophenyl)sulfanyl-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-(2,4-dinitrophenyl)sulfanyl-1H-1,2,4-triazol-5-amine is Nc1nc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n[nH]1.
What is the InChIKey of 3-(2,4-dinitrophenyl)sulfanyl-1H-1,2,4-triazol-5-amine?
The InChIKey is LZVNQLGVJNAKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N6O4S/c9-7-10-8(12-11-7)19-6-2-1-4(13(15)16)3-5(6)14(17)18/h1-3H,(H3,9,10,11,12).
What are the key properties of 3-(2,4-dinitrophenyl)sulfanyl-1H-1,2,4-triazol-5-amine?
3-(2,4-dinitrophenyl)sulfanyl-1H-1,2,4-triazol-5-amine has a molecular weight of 282.24 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dinitrophenyl)sulfanyl-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 3533059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).