6-(1,5-dimethyl-4-nitropyrazol-3-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C9H6F3N7O2S — CID 19615881

IUPAC6-(1,5-dimethyl-4-nitropyrazol-3-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1c([N+](=O)[O-])c(-c2nn3c(C(F)(F)F)nnc3s2)nn1C
InChIInChI=1S/C9H6F3N7O2S/c1-3-5(19(20)21)4(15-17(3)2)6-16-18-7(9(10,11)12)13-14-8(18)22-6/h1-2H3
InChIKeyBDSSJBYMALHDKZ-UHFFFAOYSA-N
MW333.26 g/mol
LogP1.82
Rot. Bonds2

About 6-(1,5-dimethyl-4-nitropyrazol-3-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(1,5-dimethyl-4-nitropyrazol-3-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 19615881) has the molecular formula C9H6F3N7O2S and a molecular weight of 333.26 g/mol. Its IUPAC name is 6-(1,5-dimethyl-4-nitropyrazol-3-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(1,5-dimethyl-4-nitropyrazol-3-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID19615881
Molecular FormulaC9H6F3N7O2S
Molecular Weight333.26 g/mol
Exact Mass333.03
IUPAC Name6-(1,5-dimethyl-4-nitropyrazol-3-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1c([N+](=O)[O-])c(-c2nn3c(C(F)(F)F)nnc3s2)nn1C
InChIInChI=1S/C9H6F3N7O2S/c1-3-5(19(20)21)4(15-17(3)2)6-16-18-7(9(10,11)12)13-14-8(18)22-6/h1-2H3
InChIKeyBDSSJBYMALHDKZ-UHFFFAOYSA-N
XLogP1.82
TPSA104.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.26
LogP ≤ 51.82
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-(1,5-dimethyl-4-nitropyrazol-3-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(1,5-dimethyl-4-nitropyrazol-3-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 19615881) is 6-(1,5-dimethyl-4-nitropyrazol-3-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(1,5-dimethyl-4-nitropyrazol-3-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(1,5-dimethyl-4-nitropyrazol-3-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1c([N+](=O)[O-])c(-c2nn3c(C(F)(F)F)nnc3s2)nn1C.
What is the InChIKey of 6-(1,5-dimethyl-4-nitropyrazol-3-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is BDSSJBYMALHDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N7O2S/c1-3-5(19(20)21)4(15-17(3)2)6-16-18-7(9(10,11)12)13-14-8(18)22-6/h1-2H3.
What are the key properties of 6-(1,5-dimethyl-4-nitropyrazol-3-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(1,5-dimethyl-4-nitropyrazol-3-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 333.26 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,5-dimethyl-4-nitropyrazol-3-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 19615881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).