6-(4-nitrophenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C15H12N6O2S2 — CID 46203176

IUPAC6-(4-nitrophenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)c1csc(-c2nnc3sc(-c4ccc([N+](=O)[O-])cc4)nn23)n1
InChIInChI=1S/C15H12N6O2S2/c1-8(2)11-7-24-14(16-11)12-17-18-15-20(12)19-13(25-15)9-3-5-10(6-4-9)21(22)23/h3-8H,1-2H3
InChIKeyWGVZADDSJWKGJV-UHFFFAOYSA-N
MW372.44 g/mol
LogP4.01
Rot. Bonds4

About 6-(4-nitrophenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(4-nitrophenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 46203176) has the molecular formula C15H12N6O2S2 and a molecular weight of 372.44 g/mol. Its IUPAC name is 6-(4-nitrophenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(4-nitrophenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID46203176
Molecular FormulaC15H12N6O2S2
Molecular Weight372.44 g/mol
Exact Mass372.05
IUPAC Name6-(4-nitrophenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)c1csc(-c2nnc3sc(-c4ccc([N+](=O)[O-])cc4)nn23)n1
InChIInChI=1S/C15H12N6O2S2/c1-8(2)11-7-24-14(16-11)12-17-18-15-20(12)19-13(25-15)9-3-5-10(6-4-9)21(22)23/h3-8H,1-2H3
InChIKeyWGVZADDSJWKGJV-UHFFFAOYSA-N
XLogP4.01
TPSA99.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 6-(4-nitrophenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(4-nitrophenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 46203176) is 6-(4-nitrophenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(4-nitrophenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(4-nitrophenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CC(C)c1csc(-c2nnc3sc(-c4ccc([N+](=O)[O-])cc4)nn23)n1.
What is the InChIKey of 6-(4-nitrophenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is WGVZADDSJWKGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6O2S2/c1-8(2)11-7-24-14(16-11)12-17-18-15-20(12)19-13(25-15)9-3-5-10(6-4-9)21(22)23/h3-8H,1-2H3.
What are the key properties of 6-(4-nitrophenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(4-nitrophenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 372.44 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-nitrophenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 46203176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).