4-chloro-3-N-(1,2,4-thiadiazol-5-yl)benzene-1,3-diamine

C8H7ClN4S — CID 65275930

IUPAC4-chloro-3-N-(1,2,4-thiadiazol-5-yl)benzene-1,3-diamine
SMILESNc1ccc(Cl)c(Nc2ncns2)c1
InChIInChI=1S/C8H7ClN4S/c9-6-2-1-5(10)3-7(6)13-8-11-4-12-14-8/h1-4H,10H2,(H,11,12,13)
InChIKeyYERVXQLCUNUTGR-UHFFFAOYSA-N
MW226.69 g/mol
LogP2.52
Rot. Bonds2

About 4-chloro-3-N-(1,2,4-thiadiazol-5-yl)benzene-1,3-diamine

4-chloro-3-N-(1,2,4-thiadiazol-5-yl)benzene-1,3-diamine (PubChem CID 65275930) has the molecular formula C8H7ClN4S and a molecular weight of 226.69 g/mol. Its IUPAC name is 4-chloro-3-N-(1,2,4-thiadiazol-5-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-chloro-3-N-(1,2,4-thiadiazol-5-yl)benzene-1,3-diamine
PubChem CID65275930
Molecular FormulaC8H7ClN4S
Molecular Weight226.69 g/mol
Exact Mass226.01
IUPAC Name4-chloro-3-N-(1,2,4-thiadiazol-5-yl)benzene-1,3-diamine
SMILESNc1ccc(Cl)c(Nc2ncns2)c1
InChIInChI=1S/C8H7ClN4S/c9-6-2-1-5(10)3-7(6)13-8-11-4-12-14-8/h1-4H,10H2,(H,11,12,13)
InChIKeyYERVXQLCUNUTGR-UHFFFAOYSA-N
XLogP2.52
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.69
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-3-N-(1,2,4-thiadiazol-5-yl)benzene-1,3-diamine?
The IUPAC name of 4-chloro-3-N-(1,2,4-thiadiazol-5-yl)benzene-1,3-diamine (CID 65275930) is 4-chloro-3-N-(1,2,4-thiadiazol-5-yl)benzene-1,3-diamine.
What is the SMILES notation for 4-chloro-3-N-(1,2,4-thiadiazol-5-yl)benzene-1,3-diamine?
The canonical SMILES for 4-chloro-3-N-(1,2,4-thiadiazol-5-yl)benzene-1,3-diamine is Nc1ccc(Cl)c(Nc2ncns2)c1.
What is the InChIKey of 4-chloro-3-N-(1,2,4-thiadiazol-5-yl)benzene-1,3-diamine?
The InChIKey is YERVXQLCUNUTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN4S/c9-6-2-1-5(10)3-7(6)13-8-11-4-12-14-8/h1-4H,10H2,(H,11,12,13).
What are the key properties of 4-chloro-3-N-(1,2,4-thiadiazol-5-yl)benzene-1,3-diamine?
4-chloro-3-N-(1,2,4-thiadiazol-5-yl)benzene-1,3-diamine has a molecular weight of 226.69 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-N-(1,2,4-thiadiazol-5-yl)benzene-1,3-diamine is sourced from PubChem (CID 65275930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).