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

C8H12ClN3S — CID 65273292

IUPAC5-[3-(chloromethyl)pyrrolidin-1-yl]-3-methyl-1,2,4-thiadiazole
SMILESCc1nsc(N2CCC(CCl)C2)n1
InChIInChI=1S/C8H12ClN3S/c1-6-10-8(13-11-6)12-3-2-7(4-9)5-12/h7H,2-5H2,1H3
InChIKeyGLUYPEIXQBJUSO-UHFFFAOYSA-N
MW217.72 g/mol
LogP1.91
Rot. Bonds2

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

5-[3-(chloromethyl)pyrrolidin-1-yl]-3-methyl-1,2,4-thiadiazole (PubChem CID 65273292) has the molecular formula C8H12ClN3S and a molecular weight of 217.72 g/mol. Its IUPAC name is 5-[3-(chloromethyl)pyrrolidin-1-yl]-3-methyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[3-(chloromethyl)pyrrolidin-1-yl]-3-methyl-1,2,4-thiadiazole
PubChem CID65273292
Molecular FormulaC8H12ClN3S
Molecular Weight217.72 g/mol
Exact Mass217.04
IUPAC Name5-[3-(chloromethyl)pyrrolidin-1-yl]-3-methyl-1,2,4-thiadiazole
SMILESCc1nsc(N2CCC(CCl)C2)n1
InChIInChI=1S/C8H12ClN3S/c1-6-10-8(13-11-6)12-3-2-7(4-9)5-12/h7H,2-5H2,1H3
InChIKeyGLUYPEIXQBJUSO-UHFFFAOYSA-N
XLogP1.91
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.72
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-ethylpyrrolidin-1-yl)-3-methyl-1,2,4-thiadiazole
CID 127447355
5-[4-(fluoromethyl)piperidin-1-yl]-3-methyl-1,2,4-thiadiazole
CID 126790732
5-[(3S)-3-ethylpiperidin-1-yl]-3-methyl-1,2,4-thiadiazole
CID 99811960
N-[[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]methyl]ethanamine
CID 65272861
N-[[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]propan-1-amine
CID 65273588
5-[3-(chloromethyl)pyrrolidin-1-yl]-1,2,4-thiadiazole
CID 65277809
5-(4-chloroazepan-1-yl)-3-methyl-1,2,4-thiadiazole
CID 127004433
3-methyl-5-[4-(pyrazin-2-yloxymethyl)piperidin-1-yl]-1,2,4-thiadiazole
CID 154575527
3-methyl-5-[(2R)-2-methyl-4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-1,2,4-thiadiazole
CID 133428675
1-(3-methyl-1,2,4-thiadiazol-5-yl)-N,N-di(propan-2-yl)piperidin-4-amine
CID 59598889
5-chloro-N-methyl-N-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrimidin-2-amine
CID 155942310
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methanone
CID 171992743

Frequently Asked Questions

What is the IUPAC name of 5-[3-(chloromethyl)pyrrolidin-1-yl]-3-methyl-1,2,4-thiadiazole?
The IUPAC name of 5-[3-(chloromethyl)pyrrolidin-1-yl]-3-methyl-1,2,4-thiadiazole (CID 65273292) is 5-[3-(chloromethyl)pyrrolidin-1-yl]-3-methyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-[3-(chloromethyl)pyrrolidin-1-yl]-3-methyl-1,2,4-thiadiazole?
The canonical SMILES for 5-[3-(chloromethyl)pyrrolidin-1-yl]-3-methyl-1,2,4-thiadiazole is Cc1nsc(N2CCC(CCl)C2)n1.
What is the InChIKey of 5-[3-(chloromethyl)pyrrolidin-1-yl]-3-methyl-1,2,4-thiadiazole?
The InChIKey is GLUYPEIXQBJUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3S/c1-6-10-8(13-11-6)12-3-2-7(4-9)5-12/h7H,2-5H2,1H3.
What are the key properties of 5-[3-(chloromethyl)pyrrolidin-1-yl]-3-methyl-1,2,4-thiadiazole?
5-[3-(chloromethyl)pyrrolidin-1-yl]-3-methyl-1,2,4-thiadiazole has a molecular weight of 217.72 g/mol, XLogP of 1.91, 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]-3-methyl-1,2,4-thiadiazole is sourced from PubChem (CID 65273292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).