6-(4-nitrophenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C18H11N7O2S — CID 30372248

IUPAC6-(4-nitrophenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESO=[N+]([O-])c1ccc(-c2nn3c(-c4cc(-c5ccccc5)n[nH]4)nnc3s2)cc1
InChIInChI=1S/C18H11N7O2S/c26-25(27)13-8-6-12(7-9-13)17-23-24-16(21-22-18(24)28-17)15-10-14(19-20-15)11-4-2-1-3-5-11/h1-10H,(H,19,20)
InChIKeyREOHZCIEXVBYQI-UHFFFAOYSA-N
MW389.40 g/mol
LogP3.82
Rot. Bonds4

About 6-(4-nitrophenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(4-nitrophenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 30372248) has the molecular formula C18H11N7O2S and a molecular weight of 389.40 g/mol. Its IUPAC name is 6-(4-nitrophenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(4-nitrophenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID30372248
Molecular FormulaC18H11N7O2S
Molecular Weight389.40 g/mol
Exact Mass389.07
IUPAC Name6-(4-nitrophenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESO=[N+]([O-])c1ccc(-c2nn3c(-c4cc(-c5ccccc5)n[nH]4)nnc3s2)cc1
InChIInChI=1S/C18H11N7O2S/c26-25(27)13-8-6-12(7-9-13)17-23-24-16(21-22-18(24)28-17)15-10-14(19-20-15)11-4-2-1-3-5-11/h1-10H,(H,19,20)
InChIKeyREOHZCIEXVBYQI-UHFFFAOYSA-N
XLogP3.82
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 53.82
H-Bond Donors ≤ 51
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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Related Compounds

3-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 30372713
3-(3-methyl-4-nitrophenyl)-6-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 30373946
3-phenyl-6-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 30373904
3-(2-bromophenyl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2228345
3-(5-chloro-3-phenyl-1H-indol-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 135423967
3-(furan-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 4897254
3-(3-phenyl-1H-pyrazol-5-yl)-6-(3,4,5-triethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 30372291
6-(3-nitrophenyl)-3-[6-[6-(3-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-pyridinyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 73346282
3-(3-methyl-1-benzofuran-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 91963012
6-(2,4-dimethoxyphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 30372277
3-(3-nitrophenyl)-5-(4-nitrophenyl)-1H-pyrazole
CID 2179703
6-[(4-bromophenoxy)methyl]-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 30372402

Frequently Asked Questions

What is the IUPAC name of 6-(4-nitrophenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(4-nitrophenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 30372248) is 6-(4-nitrophenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(4-nitrophenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(4-nitrophenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is O=[N+]([O-])c1ccc(-c2nn3c(-c4cc(-c5ccccc5)n[nH]4)nnc3s2)cc1.
What is the InChIKey of 6-(4-nitrophenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is REOHZCIEXVBYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N7O2S/c26-25(27)13-8-6-12(7-9-13)17-23-24-16(21-22-18(24)28-17)15-10-14(19-20-15)11-4-2-1-3-5-11/h1-10H,(H,19,20).
What are the key properties of 6-(4-nitrophenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(4-nitrophenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 389.40 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-nitrophenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 30372248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).