2-(3-chloropropyl)-5-(cycloheptylmethyl)-1,3,4-thiadiazole

C13H21ClN2S — CID 114459289

IUPAC2-(3-chloropropyl)-5-(cycloheptylmethyl)-1,3,4-thiadiazole
SMILESClCCCc1nnc(CC2CCCCCC2)s1
InChIInChI=1S/C13H21ClN2S/c14-9-5-8-12-15-16-13(17-12)10-11-6-3-1-2-4-7-11/h11H,1-10H2
InChIKeyRETNZEOWRNSTES-UHFFFAOYSA-N
MW272.84 g/mol
LogP4.22
Rot. Bonds5

About 2-(3-chloropropyl)-5-(cycloheptylmethyl)-1,3,4-thiadiazole

2-(3-chloropropyl)-5-(cycloheptylmethyl)-1,3,4-thiadiazole (PubChem CID 114459289) has the molecular formula C13H21ClN2S and a molecular weight of 272.84 g/mol. Its IUPAC name is 2-(3-chloropropyl)-5-(cycloheptylmethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(3-chloropropyl)-5-(cycloheptylmethyl)-1,3,4-thiadiazole
PubChem CID114459289
Molecular FormulaC13H21ClN2S
Molecular Weight272.84 g/mol
Exact Mass272.11
IUPAC Name2-(3-chloropropyl)-5-(cycloheptylmethyl)-1,3,4-thiadiazole
SMILESClCCCc1nnc(CC2CCCCCC2)s1
InChIInChI=1S/C13H21ClN2S/c14-9-5-8-12-15-16-13(17-12)10-11-6-3-1-2-4-7-11/h11H,1-10H2
InChIKeyRETNZEOWRNSTES-UHFFFAOYSA-N
XLogP4.22
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.84
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-Chloropropyl)-5-[3-(trifluoromethyl)cyclohexyl]-1,3,4-thiadiazole
CID 81934342
2-(Chloromethyl)-5-cyclohexyl-1,3,4-thiadiazole
CID 23462327
2-Chloro-5-cycloheptyl-1,3,4-thiadiazole
CID 63386353
2-(1-Chloroethyl)-5-heptan-3-yl-1,3,4-thiadiazole
CID 65693352
2-(2-Chloroethyl)-5-cyclopentyl-1,3,4-thiadiazole
CID 65693399
2-(2-Chloroethyl)-5-(cyclohexylmethyl)-1,3,4-thiadiazole
CID 65693405
2-(4-Butylcyclohexyl)-5-(chloromethyl)-1,3,4-thiadiazole
CID 65693530
2-(3-Chloropropyl)-5-octyl-1,3,4-thiadiazole
CID 65693555
2-(3-Chloropropyl)-5-pentan-2-yl-1,3,4-thiadiazole
CID 65693561
2-(1-Chloroethyl)-5-(2-cyclopentylethyl)-1,3,4-thiadiazole
CID 65693564
2-(1-Chloroethyl)-5-(2-cyclohexylethyl)-1,3,4-thiadiazole
CID 65693778
2-(2-Chloroethyl)-5-cycloheptyl-1,3,4-thiadiazole
CID 65693819

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropyl)-5-(cycloheptylmethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(3-chloropropyl)-5-(cycloheptylmethyl)-1,3,4-thiadiazole (CID 114459289) is 2-(3-chloropropyl)-5-(cycloheptylmethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(3-chloropropyl)-5-(cycloheptylmethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(3-chloropropyl)-5-(cycloheptylmethyl)-1,3,4-thiadiazole is ClCCCc1nnc(CC2CCCCCC2)s1.
What is the InChIKey of 2-(3-chloropropyl)-5-(cycloheptylmethyl)-1,3,4-thiadiazole?
The InChIKey is RETNZEOWRNSTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2S/c14-9-5-8-12-15-16-13(17-12)10-11-6-3-1-2-4-7-11/h11H,1-10H2.
What are the key properties of 2-(3-chloropropyl)-5-(cycloheptylmethyl)-1,3,4-thiadiazole?
2-(3-chloropropyl)-5-(cycloheptylmethyl)-1,3,4-thiadiazole has a molecular weight of 272.84 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)-5-(cycloheptylmethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 114459289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).