5-(4-nitrophenyl)-1,2,4-triazolidine-3-thione

C8H8N4O2S — CID 78348781

IUPAC5-(4-nitrophenyl)-1,2,4-triazolidine-3-thione
SMILESO=[N+]([O-])c1ccc(C2NNC(=S)N2)cc1
InChIInChI=1S/C8H8N4O2S/c13-12(14)6-3-1-5(2-4-6)7-9-8(15)11-10-7/h1-4,7,10H,(H2,9,11,15)
InChIKeyRLWKWRUXMGLDJE-UHFFFAOYSA-N
MW224.25 g/mol
LogP0.58
Rot. Bonds2

About 5-(4-nitrophenyl)-1,2,4-triazolidine-3-thione

5-(4-nitrophenyl)-1,2,4-triazolidine-3-thione (PubChem CID 78348781) has the molecular formula C8H8N4O2S and a molecular weight of 224.25 g/mol. Its IUPAC name is 5-(4-nitrophenyl)-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name5-(4-nitrophenyl)-1,2,4-triazolidine-3-thione
PubChem CID78348781
Molecular FormulaC8H8N4O2S
Molecular Weight224.25 g/mol
Exact Mass224.04
IUPAC Name5-(4-nitrophenyl)-1,2,4-triazolidine-3-thione
SMILESO=[N+]([O-])c1ccc(C2NNC(=S)N2)cc1
InChIInChI=1S/C8H8N4O2S/c13-12(14)6-3-1-5(2-4-6)7-9-8(15)11-10-7/h1-4,7,10H,(H2,9,11,15)
InChIKeyRLWKWRUXMGLDJE-UHFFFAOYSA-N
XLogP0.58
TPSA79.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

5-(4-nitrophenyl)-1,3,4-thiadiazolidine-2-thione
CID 3855173
6-nitro-2-(4-nitrophenyl)-2,3-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one
CID 10064275
4-(4-nitrophenyl)azetidin-2-one
CID 55255418
(2R,5R)-2,5-bis(4-nitrophenyl)oxolane
CID 14770197
(2R,4R)-4-methyl-2-(4-nitrophenyl)-1,2,3,4-tetrahydroquinazoline
CID 129404314
1-cyclopenta-2,4-dien-1-yl-4-nitrobenzene
CID 627934
5-methoxy-2-(4-nitrophenyl)-2,3-dihydro-1H-pyrimidin-4-one
CID 142765184
5-(4-nitrophenyl)-5H-tetrazole
CID 174394321
6-(4-nitrophenyl)-2,4-diphenyl-1,2,4,5-tetrazinan-3-one
CID 10384845
CID 59711141
CID 59711141
(4R)-N,N-diethyl-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8652120
(4R)-4-(4-nitrophenyl)-1,3-oxazolidin-2-one
CID 12065059

Frequently Asked Questions

What is the IUPAC name of 5-(4-nitrophenyl)-1,2,4-triazolidine-3-thione?
The IUPAC name of 5-(4-nitrophenyl)-1,2,4-triazolidine-3-thione (CID 78348781) is 5-(4-nitrophenyl)-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 5-(4-nitrophenyl)-1,2,4-triazolidine-3-thione?
The canonical SMILES for 5-(4-nitrophenyl)-1,2,4-triazolidine-3-thione is O=[N+]([O-])c1ccc(C2NNC(=S)N2)cc1.
What is the InChIKey of 5-(4-nitrophenyl)-1,2,4-triazolidine-3-thione?
The InChIKey is RLWKWRUXMGLDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O2S/c13-12(14)6-3-1-5(2-4-6)7-9-8(15)11-10-7/h1-4,7,10H,(H2,9,11,15).
What are the key properties of 5-(4-nitrophenyl)-1,2,4-triazolidine-3-thione?
5-(4-nitrophenyl)-1,2,4-triazolidine-3-thione has a molecular weight of 224.25 g/mol, XLogP of 0.58, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 78348781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).