4-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)aniline

C9H8ClN3S — CID 82473523

IUPAC4-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)aniline
SMILESCc1nnc(-c2cc(Cl)ccc2N)s1
InChIInChI=1S/C9H8ClN3S/c1-5-12-13-9(14-5)7-4-6(10)2-3-8(7)11/h2-4H,11H2,1H3
InChIKeyKQNJNFFTQJGXIB-UHFFFAOYSA-N
MW225.70 g/mol
LogP2.75
Rot. Bonds1

About 4-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)aniline

4-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)aniline (PubChem CID 82473523) has the molecular formula C9H8ClN3S and a molecular weight of 225.70 g/mol. Its IUPAC name is 4-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)aniline.

Molecular Properties

Compound Name4-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)aniline
PubChem CID82473523
Molecular FormulaC9H8ClN3S
Molecular Weight225.70 g/mol
Exact Mass225.01
IUPAC Name4-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)aniline
SMILESCc1nnc(-c2cc(Cl)ccc2N)s1
InChIInChI=1S/C9H8ClN3S/c1-5-12-13-9(14-5)7-4-6(10)2-3-8(7)11/h2-4H,11H2,1H3
InChIKeyKQNJNFFTQJGXIB-UHFFFAOYSA-N
XLogP2.75
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.70
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)aniline?
The IUPAC name of 4-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)aniline (CID 82473523) is 4-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)aniline.
What is the SMILES notation for 4-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)aniline?
The canonical SMILES for 4-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)aniline is Cc1nnc(-c2cc(Cl)ccc2N)s1.
What is the InChIKey of 4-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)aniline?
The InChIKey is KQNJNFFTQJGXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3S/c1-5-12-13-9(14-5)7-4-6(10)2-3-8(7)11/h2-4H,11H2,1H3.
What are the key properties of 4-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)aniline?
4-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)aniline has a molecular weight of 225.70 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)aniline is sourced from PubChem (CID 82473523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).