3-(chloromethyl)-1,2,4-thiadiazol-5-amine

C3H4ClN3S — CID 14012604

IUPAC3-(chloromethyl)-1,2,4-thiadiazol-5-amine
SMILESNc1nc(CCl)ns1
InChIInChI=1S/C3H4ClN3S/c4-1-2-6-3(5)8-7-2/h1H2,(H2,5,6,7)
InChIKeyLXBKUXZCSXPODH-UHFFFAOYSA-N
MW149.61 g/mol
LogP0.86
Rot. Bonds1

About 3-(chloromethyl)-1,2,4-thiadiazol-5-amine

3-(chloromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 14012604) has the molecular formula C3H4ClN3S and a molecular weight of 149.61 g/mol. Its IUPAC name is 3-(chloromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-(chloromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID14012604
Molecular FormulaC3H4ClN3S
Molecular Weight149.61 g/mol
Exact Mass148.98
IUPAC Name3-(chloromethyl)-1,2,4-thiadiazol-5-amine
SMILESNc1nc(CCl)ns1
InChIInChI=1S/C3H4ClN3S/c4-1-2-6-3(5)8-7-2/h1H2,(H2,5,6,7)
InChIKeyLXBKUXZCSXPODH-UHFFFAOYSA-N
XLogP0.86
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.61
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-(chloromethyl)-1,2,4-thiadiazol-5-amine (CID 14012604) is 3-(chloromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-(chloromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-(chloromethyl)-1,2,4-thiadiazol-5-amine is Nc1nc(CCl)ns1.
What is the InChIKey of 3-(chloromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is LXBKUXZCSXPODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4ClN3S/c4-1-2-6-3(5)8-7-2/h1H2,(H2,5,6,7).
What are the key properties of 3-(chloromethyl)-1,2,4-thiadiazol-5-amine?
3-(chloromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 149.61 g/mol, XLogP of 0.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 14012604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).