N-benzyl-3-chloro-1,2,4-thiadiazol-5-amine

C9H8ClN3S — CID 130727718

IUPACN-benzyl-3-chloro-1,2,4-thiadiazol-5-amine
SMILESClc1nsc(NCc2ccccc2)n1
InChIInChI=1S/C9H8ClN3S/c10-8-12-9(14-13-8)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12,13)
InChIKeyCHKHUIMFJXFRAS-UHFFFAOYSA-N
MW225.70 g/mol
LogP2.80
Rot. Bonds3

About N-benzyl-3-chloro-1,2,4-thiadiazol-5-amine

N-benzyl-3-chloro-1,2,4-thiadiazol-5-amine (PubChem CID 130727718) has the molecular formula C9H8ClN3S and a molecular weight of 225.70 g/mol. Its IUPAC name is N-benzyl-3-chloro-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-benzyl-3-chloro-1,2,4-thiadiazol-5-amine
PubChem CID130727718
Molecular FormulaC9H8ClN3S
Molecular Weight225.70 g/mol
Exact Mass225.01
IUPAC NameN-benzyl-3-chloro-1,2,4-thiadiazol-5-amine
SMILESClc1nsc(NCc2ccccc2)n1
InChIInChI=1S/C9H8ClN3S/c10-8-12-9(14-13-8)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12,13)
InChIKeyCHKHUIMFJXFRAS-UHFFFAOYSA-N
XLogP2.80
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.70
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-chloro-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-benzyl-3-chloro-1,2,4-thiadiazol-5-amine (CID 130727718) is N-benzyl-3-chloro-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-benzyl-3-chloro-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-benzyl-3-chloro-1,2,4-thiadiazol-5-amine is Clc1nsc(NCc2ccccc2)n1.
What is the InChIKey of N-benzyl-3-chloro-1,2,4-thiadiazol-5-amine?
The InChIKey is CHKHUIMFJXFRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3S/c10-8-12-9(14-13-8)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12,13).
What are the key properties of N-benzyl-3-chloro-1,2,4-thiadiazol-5-amine?
N-benzyl-3-chloro-1,2,4-thiadiazol-5-amine has a molecular weight of 225.70 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-chloro-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 130727718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).