3-(5-chloro-3-pyridinyl)-4H-1,2,4-thiadiazol-5-one

C7H4ClN3OS — CID 136639649

IUPAC3-(5-chloro-3-pyridinyl)-4H-1,2,4-thiadiazol-5-one
SMILESO=c1[nH]c(-c2cncc(Cl)c2)ns1
InChIInChI=1S/C7H4ClN3OS/c8-5-1-4(2-9-3-5)6-10-7(12)13-11-6/h1-3H,(H,10,11,12)
InChIKeyLPHXWVXPEKTBEF-UHFFFAOYSA-N
MW213.65 g/mol
LogP1.55
Rot. Bonds1

About 3-(5-chloro-3-pyridinyl)-4H-1,2,4-thiadiazol-5-one

3-(5-chloro-3-pyridinyl)-4H-1,2,4-thiadiazol-5-one (PubChem CID 136639649) has the molecular formula C7H4ClN3OS and a molecular weight of 213.65 g/mol. Its IUPAC name is 3-(5-chloro-3-pyridinyl)-4H-1,2,4-thiadiazol-5-one.

Molecular Properties

Compound Name3-(5-chloro-3-pyridinyl)-4H-1,2,4-thiadiazol-5-one
PubChem CID136639649
Molecular FormulaC7H4ClN3OS
Molecular Weight213.65 g/mol
Exact Mass212.98
IUPAC Name3-(5-chloro-3-pyridinyl)-4H-1,2,4-thiadiazol-5-one
SMILESO=c1[nH]c(-c2cncc(Cl)c2)ns1
InChIInChI=1S/C7H4ClN3OS/c8-5-1-4(2-9-3-5)6-10-7(12)13-11-6/h1-3H,(H,10,11,12)
InChIKeyLPHXWVXPEKTBEF-UHFFFAOYSA-N
XLogP1.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.65
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-3-pyridinyl)-4H-1,2,4-thiadiazol-5-one?
The IUPAC name of 3-(5-chloro-3-pyridinyl)-4H-1,2,4-thiadiazol-5-one (CID 136639649) is 3-(5-chloro-3-pyridinyl)-4H-1,2,4-thiadiazol-5-one.
What is the SMILES notation for 3-(5-chloro-3-pyridinyl)-4H-1,2,4-thiadiazol-5-one?
The canonical SMILES for 3-(5-chloro-3-pyridinyl)-4H-1,2,4-thiadiazol-5-one is O=c1[nH]c(-c2cncc(Cl)c2)ns1.
What is the InChIKey of 3-(5-chloro-3-pyridinyl)-4H-1,2,4-thiadiazol-5-one?
The InChIKey is LPHXWVXPEKTBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClN3OS/c8-5-1-4(2-9-3-5)6-10-7(12)13-11-6/h1-3H,(H,10,11,12).
What are the key properties of 3-(5-chloro-3-pyridinyl)-4H-1,2,4-thiadiazol-5-one?
3-(5-chloro-3-pyridinyl)-4H-1,2,4-thiadiazol-5-one has a molecular weight of 213.65 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-3-pyridinyl)-4H-1,2,4-thiadiazol-5-one is sourced from PubChem (CID 136639649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).