3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine

C9H8ClN3OS — CID 66148676

IUPAC3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine
SMILESNc1nc(CSc2cccc(Cl)c2)no1
InChIInChI=1S/C9H8ClN3OS/c10-6-2-1-3-7(4-6)15-5-8-12-9(11)14-13-8/h1-4H,5H2,(H2,11,12,13)
InChIKeyGRMRHUOWTOAXLQ-UHFFFAOYSA-N
MW241.70 g/mol
LogP2.60
Rot. Bonds3

About 3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine

3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine (PubChem CID 66148676) has the molecular formula C9H8ClN3OS and a molecular weight of 241.70 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine.

Molecular Properties

Compound Name3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine
PubChem CID66148676
Molecular FormulaC9H8ClN3OS
Molecular Weight241.70 g/mol
Exact Mass241.01
IUPAC Name3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine
SMILESNc1nc(CSc2cccc(Cl)c2)no1
InChIInChI=1S/C9H8ClN3OS/c10-6-2-1-3-7(4-6)15-5-8-12-9(11)14-13-8/h1-4H,5H2,(H2,11,12,13)
InChIKeyGRMRHUOWTOAXLQ-UHFFFAOYSA-N
XLogP2.60
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.70
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine?
The IUPAC name of 3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine (CID 66148676) is 3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for 3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine?
The canonical SMILES for 3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine is Nc1nc(CSc2cccc(Cl)c2)no1.
What is the InChIKey of 3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine?
The InChIKey is GRMRHUOWTOAXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3OS/c10-6-2-1-3-7(4-6)15-5-8-12-9(11)14-13-8/h1-4H,5H2,(H2,11,12,13).
What are the key properties of 3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine?
3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine has a molecular weight of 241.70 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 66148676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).