5-(4-chloro-3-nitrophenyl)-1,3,4-thiadiazol-2-amine

C8H5ClN4O2S — CID 803231

IUPAC5-(4-chloro-3-nitrophenyl)-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(-c2ccc(Cl)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C8H5ClN4O2S/c9-5-2-1-4(3-6(5)13(14)15)7-11-12-8(10)16-7/h1-3H,(H2,10,12)
InChIKeyWLGLOYIGRVKHKB-UHFFFAOYSA-N
MW256.67 g/mol
LogP2.35
Rot. Bonds2

About 5-(4-chloro-3-nitrophenyl)-1,3,4-thiadiazol-2-amine

5-(4-chloro-3-nitrophenyl)-1,3,4-thiadiazol-2-amine (PubChem CID 803231) has the molecular formula C8H5ClN4O2S and a molecular weight of 256.67 g/mol. Its IUPAC name is 5-(4-chloro-3-nitrophenyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(4-chloro-3-nitrophenyl)-1,3,4-thiadiazol-2-amine
PubChem CID803231
Molecular FormulaC8H5ClN4O2S
Molecular Weight256.67 g/mol
Exact Mass255.98
IUPAC Name5-(4-chloro-3-nitrophenyl)-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(-c2ccc(Cl)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C8H5ClN4O2S/c9-5-2-1-4(3-6(5)13(14)15)7-11-12-8(10)16-7/h1-3H,(H2,10,12)
InChIKeyWLGLOYIGRVKHKB-UHFFFAOYSA-N
XLogP2.35
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.67
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-(4-chloro-3-nitrophenyl)-1,3,4-thiadiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3-nitrophenyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(4-chloro-3-nitrophenyl)-1,3,4-thiadiazol-2-amine (CID 803231) is 5-(4-chloro-3-nitrophenyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(4-chloro-3-nitrophenyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(4-chloro-3-nitrophenyl)-1,3,4-thiadiazol-2-amine is Nc1nnc(-c2ccc(Cl)c([N+](=O)[O-])c2)s1.
What is the InChIKey of 5-(4-chloro-3-nitrophenyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is WLGLOYIGRVKHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN4O2S/c9-5-2-1-4(3-6(5)13(14)15)7-11-12-8(10)16-7/h1-3H,(H2,10,12).
What are the key properties of 5-(4-chloro-3-nitrophenyl)-1,3,4-thiadiazol-2-amine?
5-(4-chloro-3-nitrophenyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 256.67 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-3-nitrophenyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 803231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).