5-[3-(chloromethyl)pyrrolidin-1-yl]-1,2,4-thiadiazole

C7H10ClN3S — CID 65277809

IUPAC5-[3-(chloromethyl)pyrrolidin-1-yl]-1,2,4-thiadiazole
SMILESClCC1CCN(c2ncns2)C1
InChIInChI=1S/C7H10ClN3S/c8-3-6-1-2-11(4-6)7-9-5-10-12-7/h5-6H,1-4H2
InChIKeyXSPQEVPGOCEKBW-UHFFFAOYSA-N
MW203.70 g/mol
LogP1.60
Rot. Bonds2

About 5-[3-(chloromethyl)pyrrolidin-1-yl]-1,2,4-thiadiazole

5-[3-(chloromethyl)pyrrolidin-1-yl]-1,2,4-thiadiazole (PubChem CID 65277809) has the molecular formula C7H10ClN3S and a molecular weight of 203.70 g/mol. Its IUPAC name is 5-[3-(chloromethyl)pyrrolidin-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[3-(chloromethyl)pyrrolidin-1-yl]-1,2,4-thiadiazole
PubChem CID65277809
Molecular FormulaC7H10ClN3S
Molecular Weight203.70 g/mol
Exact Mass203.03
IUPAC Name5-[3-(chloromethyl)pyrrolidin-1-yl]-1,2,4-thiadiazole
SMILESClCC1CCN(c2ncns2)C1
InChIInChI=1S/C7H10ClN3S/c8-3-6-1-2-11(4-6)7-9-5-10-12-7/h5-6H,1-4H2
InChIKeyXSPQEVPGOCEKBW-UHFFFAOYSA-N
XLogP1.60
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.70
LogP ≤ 51.60
H-Bond Donors ≤ 50
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 5-[3-(chloromethyl)pyrrolidin-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 5-[3-(chloromethyl)pyrrolidin-1-yl]-1,2,4-thiadiazole (CID 65277809) is 5-[3-(chloromethyl)pyrrolidin-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 5-[3-(chloromethyl)pyrrolidin-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 5-[3-(chloromethyl)pyrrolidin-1-yl]-1,2,4-thiadiazole is ClCC1CCN(c2ncns2)C1.
What is the InChIKey of 5-[3-(chloromethyl)pyrrolidin-1-yl]-1,2,4-thiadiazole?
The InChIKey is XSPQEVPGOCEKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClN3S/c8-3-6-1-2-11(4-6)7-9-5-10-12-7/h5-6H,1-4H2.
What are the key properties of 5-[3-(chloromethyl)pyrrolidin-1-yl]-1,2,4-thiadiazole?
5-[3-(chloromethyl)pyrrolidin-1-yl]-1,2,4-thiadiazole has a molecular weight of 203.70 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(chloromethyl)pyrrolidin-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 65277809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).