2-(4-nitrophenyl)-5-phenyl-1,3,4-thiadiazole

C14H9N3O2S — CID 76850720

IUPAC2-(4-nitrophenyl)-5-phenyl-1,3,4-thiadiazole
SMILESO=[N+]([O-])c1ccc(-c2nnc(-c3ccccc3)s2)cc1
InChIInChI=1S/C14H9N3O2S/c18-17(19)12-8-6-11(7-9-12)14-16-15-13(20-14)10-4-2-1-3-5-10/h1-9H
InChIKeyNWFUWMNLVCEOJR-UHFFFAOYSA-N
MW283.31 g/mol
LogP3.78
Rot. Bonds3

About 2-(4-nitrophenyl)-5-phenyl-1,3,4-thiadiazole

2-(4-nitrophenyl)-5-phenyl-1,3,4-thiadiazole (PubChem CID 76850720) has the molecular formula C14H9N3O2S and a molecular weight of 283.31 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-5-phenyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(4-nitrophenyl)-5-phenyl-1,3,4-thiadiazole
PubChem CID76850720
Molecular FormulaC14H9N3O2S
Molecular Weight283.31 g/mol
Exact Mass283.04
IUPAC Name2-(4-nitrophenyl)-5-phenyl-1,3,4-thiadiazole
SMILESO=[N+]([O-])c1ccc(-c2nnc(-c3ccccc3)s2)cc1
InChIInChI=1S/C14H9N3O2S/c18-17(19)12-8-6-11(7-9-12)14-16-15-13(20-14)10-4-2-1-3-5-10/h1-9H
InChIKeyNWFUWMNLVCEOJR-UHFFFAOYSA-N
XLogP3.78
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(4-nitrophenyl)-5-phenyl-1,3,4-thiadiazole?
The IUPAC name of 2-(4-nitrophenyl)-5-phenyl-1,3,4-thiadiazole (CID 76850720) is 2-(4-nitrophenyl)-5-phenyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-(4-nitrophenyl)-5-phenyl-1,3,4-thiadiazole?
The canonical SMILES for 2-(4-nitrophenyl)-5-phenyl-1,3,4-thiadiazole is O=[N+]([O-])c1ccc(-c2nnc(-c3ccccc3)s2)cc1.
What is the InChIKey of 2-(4-nitrophenyl)-5-phenyl-1,3,4-thiadiazole?
The InChIKey is NWFUWMNLVCEOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O2S/c18-17(19)12-8-6-11(7-9-12)14-16-15-13(20-14)10-4-2-1-3-5-10/h1-9H.
What are the key properties of 2-(4-nitrophenyl)-5-phenyl-1,3,4-thiadiazole?
2-(4-nitrophenyl)-5-phenyl-1,3,4-thiadiazole has a molecular weight of 283.31 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-5-phenyl-1,3,4-thiadiazole is sourced from PubChem (CID 76850720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).