2-(1-chloroethyl)-5-(4-propan-2-ylthiadiazol-5-yl)-1,3,4-oxadiazole

C9H11ClN4OS — CID 65204654

IUPAC2-(1-chloroethyl)-5-(4-propan-2-ylthiadiazol-5-yl)-1,3,4-oxadiazole
SMILESCC(C)c1nnsc1-c1nnc(C(C)Cl)o1
InChIInChI=1S/C9H11ClN4OS/c1-4(2)6-7(16-14-11-6)9-13-12-8(15-9)5(3)10/h4-5H,1-3H3
InChIKeyKTHKKXNIHANIQW-UHFFFAOYSA-N
MW258.73 g/mol
LogP3.01
Rot. Bonds3

About 2-(1-chloroethyl)-5-(4-propan-2-ylthiadiazol-5-yl)-1,3,4-oxadiazole

2-(1-chloroethyl)-5-(4-propan-2-ylthiadiazol-5-yl)-1,3,4-oxadiazole (PubChem CID 65204654) has the molecular formula C9H11ClN4OS and a molecular weight of 258.73 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-(4-propan-2-ylthiadiazol-5-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-(4-propan-2-ylthiadiazol-5-yl)-1,3,4-oxadiazole
PubChem CID65204654
Molecular FormulaC9H11ClN4OS
Molecular Weight258.73 g/mol
Exact Mass258.03
IUPAC Name2-(1-chloroethyl)-5-(4-propan-2-ylthiadiazol-5-yl)-1,3,4-oxadiazole
SMILESCC(C)c1nnsc1-c1nnc(C(C)Cl)o1
InChIInChI=1S/C9H11ClN4OS/c1-4(2)6-7(16-14-11-6)9-13-12-8(15-9)5(3)10/h4-5H,1-3H3
InChIKeyKTHKKXNIHANIQW-UHFFFAOYSA-N
XLogP3.01
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.73
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-(1-chloroethyl)-5-(4-propan-2-ylthiadiazol-5-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(1-chloroethyl)-5-(4-propan-2-ylthiadiazol-5-yl)-1,3,4-oxadiazole (CID 65204654) is 2-(1-chloroethyl)-5-(4-propan-2-ylthiadiazol-5-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1-chloroethyl)-5-(4-propan-2-ylthiadiazol-5-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(1-chloroethyl)-5-(4-propan-2-ylthiadiazol-5-yl)-1,3,4-oxadiazole is CC(C)c1nnsc1-c1nnc(C(C)Cl)o1.
What is the InChIKey of 2-(1-chloroethyl)-5-(4-propan-2-ylthiadiazol-5-yl)-1,3,4-oxadiazole?
The InChIKey is KTHKKXNIHANIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4OS/c1-4(2)6-7(16-14-11-6)9-13-12-8(15-9)5(3)10/h4-5H,1-3H3.
What are the key properties of 2-(1-chloroethyl)-5-(4-propan-2-ylthiadiazol-5-yl)-1,3,4-oxadiazole?
2-(1-chloroethyl)-5-(4-propan-2-ylthiadiazol-5-yl)-1,3,4-oxadiazole has a molecular weight of 258.73 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-(4-propan-2-ylthiadiazol-5-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 65204654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).