2-(2-chlorophenyl)-5-prop-2-ynoxy-1,3,4-thiadiazole

C11H7ClN2OS — CID 134097618

IUPAC2-(2-chlorophenyl)-5-prop-2-ynoxy-1,3,4-thiadiazole
SMILESC#CCOc1nnc(-c2ccccc2Cl)s1
InChIInChI=1S/C11H7ClN2OS/c1-2-7-15-11-14-13-10(16-11)8-5-3-4-6-9(8)12/h1,3-6H,7H2
InChIKeyABQUNUNEIFNUGV-UHFFFAOYSA-N
MW250.71 g/mol
LogP2.87
Rot. Bonds3

About 2-(2-chlorophenyl)-5-prop-2-ynoxy-1,3,4-thiadiazole

2-(2-chlorophenyl)-5-prop-2-ynoxy-1,3,4-thiadiazole (PubChem CID 134097618) has the molecular formula C11H7ClN2OS and a molecular weight of 250.71 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-5-prop-2-ynoxy-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(2-chlorophenyl)-5-prop-2-ynoxy-1,3,4-thiadiazole
PubChem CID134097618
Molecular FormulaC11H7ClN2OS
Molecular Weight250.71 g/mol
Exact Mass250.00
IUPAC Name2-(2-chlorophenyl)-5-prop-2-ynoxy-1,3,4-thiadiazole
SMILESC#CCOc1nnc(-c2ccccc2Cl)s1
InChIInChI=1S/C11H7ClN2OS/c1-2-7-15-11-14-13-10(16-11)8-5-3-4-6-9(8)12/h1,3-6H,7H2
InChIKeyABQUNUNEIFNUGV-UHFFFAOYSA-N
XLogP2.87
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.71
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-5-prop-2-ynoxy-1,3,4-thiadiazole?
The IUPAC name of 2-(2-chlorophenyl)-5-prop-2-ynoxy-1,3,4-thiadiazole (CID 134097618) is 2-(2-chlorophenyl)-5-prop-2-ynoxy-1,3,4-thiadiazole.
What is the SMILES notation for 2-(2-chlorophenyl)-5-prop-2-ynoxy-1,3,4-thiadiazole?
The canonical SMILES for 2-(2-chlorophenyl)-5-prop-2-ynoxy-1,3,4-thiadiazole is C#CCOc1nnc(-c2ccccc2Cl)s1.
What is the InChIKey of 2-(2-chlorophenyl)-5-prop-2-ynoxy-1,3,4-thiadiazole?
The InChIKey is ABQUNUNEIFNUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2OS/c1-2-7-15-11-14-13-10(16-11)8-5-3-4-6-9(8)12/h1,3-6H,7H2.
What are the key properties of 2-(2-chlorophenyl)-5-prop-2-ynoxy-1,3,4-thiadiazole?
2-(2-chlorophenyl)-5-prop-2-ynoxy-1,3,4-thiadiazole has a molecular weight of 250.71 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-5-prop-2-ynoxy-1,3,4-thiadiazole is sourced from PubChem (CID 134097618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).