4-(3-nitrophenyl)thiadiazole

C8H5N3O2S — CID 12894403

IUPAC4-(3-nitrophenyl)thiadiazole
SMILESO=[N+]([O-])c1cccc(-c2csnn2)c1
InChIInChI=1S/C8H5N3O2S/c12-11(13)7-3-1-2-6(4-7)8-5-14-10-9-8/h1-5H
InChIKeyMYLRSQWTYDXVCE-UHFFFAOYSA-N
MW207.21 g/mol
LogP2.11
Rot. Bonds2

About 4-(3-nitrophenyl)thiadiazole

4-(3-nitrophenyl)thiadiazole (PubChem CID 12894403) has the molecular formula C8H5N3O2S and a molecular weight of 207.21 g/mol. Its IUPAC name is 4-(3-nitrophenyl)thiadiazole.

Molecular Properties

Compound Name4-(3-nitrophenyl)thiadiazole
PubChem CID12894403
Molecular FormulaC8H5N3O2S
Molecular Weight207.21 g/mol
Exact Mass207.01
IUPAC Name4-(3-nitrophenyl)thiadiazole
SMILESO=[N+]([O-])c1cccc(-c2csnn2)c1
InChIInChI=1S/C8H5N3O2S/c12-11(13)7-3-1-2-6(4-7)8-5-14-10-9-8/h1-5H
InChIKeyMYLRSQWTYDXVCE-UHFFFAOYSA-N
XLogP2.11
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.21
LogP ≤ 52.11
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 4-(3-nitrophenyl)thiadiazole?
The IUPAC name of 4-(3-nitrophenyl)thiadiazole (CID 12894403) is 4-(3-nitrophenyl)thiadiazole.
What is the SMILES notation for 4-(3-nitrophenyl)thiadiazole?
The canonical SMILES for 4-(3-nitrophenyl)thiadiazole is O=[N+]([O-])c1cccc(-c2csnn2)c1.
What is the InChIKey of 4-(3-nitrophenyl)thiadiazole?
The InChIKey is MYLRSQWTYDXVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3O2S/c12-11(13)7-3-1-2-6(4-7)8-5-14-10-9-8/h1-5H.
What are the key properties of 4-(3-nitrophenyl)thiadiazole?
4-(3-nitrophenyl)thiadiazole has a molecular weight of 207.21 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitrophenyl)thiadiazole is sourced from PubChem (CID 12894403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).