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

C13H7N5O3S — CID 4897254

IUPAC3-(furan-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESO=[N+]([O-])c1ccc(-c2nn3c(-c4ccco4)nnc3s2)cc1
InChIInChI=1S/C13H7N5O3S/c19-18(20)9-5-3-8(4-6-9)12-16-17-11(10-2-1-7-21-10)14-15-13(17)22-12/h1-7H
InChIKeyNOLTXCDWMVLZAN-UHFFFAOYSA-N
MW313.30 g/mol
LogP3.02
Rot. Bonds3

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

3-(furan-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 4897254) has the molecular formula C13H7N5O3S and a molecular weight of 313.30 g/mol. Its IUPAC name is 3-(furan-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(furan-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID4897254
Molecular FormulaC13H7N5O3S
Molecular Weight313.30 g/mol
Exact Mass313.03
IUPAC Name3-(furan-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESO=[N+]([O-])c1ccc(-c2nn3c(-c4ccco4)nnc3s2)cc1
InChIInChI=1S/C13H7N5O3S/c19-18(20)9-5-3-8(4-6-9)12-16-17-11(10-2-1-7-21-10)14-15-13(17)22-12/h1-7H
InChIKeyNOLTXCDWMVLZAN-UHFFFAOYSA-N
XLogP3.02
TPSA99.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 53.02
H-Bond Donors ≤ 50
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

3,6-bis(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 655862
3-(2-bromophenyl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2228345
6-(3,5-dimethoxyphenyl)-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 5311864
3-(3-methyl-1-benzofuran-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 91963012
6-(4-nitrophenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 30372248
3-(furan-2-yl)-6-(1H-pyrrol-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 135915288
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-(4-tert-butylphenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 936948
4-[6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-N,N-dimethylaniline
CID 4970267
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
6-(1-benzofuran-2-yl)-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3163955
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

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(furan-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 4897254) is 3-(furan-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(furan-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(furan-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is O=[N+]([O-])c1ccc(-c2nn3c(-c4ccco4)nnc3s2)cc1.
What is the InChIKey of 3-(furan-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is NOLTXCDWMVLZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N5O3S/c19-18(20)9-5-3-8(4-6-9)12-16-17-11(10-2-1-7-21-10)14-15-13(17)22-12/h1-7H.
What are the key properties of 3-(furan-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(furan-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 313.30 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 4897254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).