2-(azetidin-3-yl)-5-(4-methylphenyl)-1,3,4-thiadiazole

C12H13N3S — CID 105490005

IUPAC2-(azetidin-3-yl)-5-(4-methylphenyl)-1,3,4-thiadiazole
SMILESCc1ccc(-c2nnc(C3CNC3)s2)cc1
InChIInChI=1S/C12H13N3S/c1-8-2-4-9(5-3-8)11-14-15-12(16-11)10-6-13-7-10/h2-5,10,13H,6-7H2,1H3
InChIKeyYUVAIFZBXGOKFS-UHFFFAOYSA-N
MW231.32 g/mol
LogP2.20
Rot. Bonds2

About 2-(azetidin-3-yl)-5-(4-methylphenyl)-1,3,4-thiadiazole

2-(azetidin-3-yl)-5-(4-methylphenyl)-1,3,4-thiadiazole (PubChem CID 105490005) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 2-(azetidin-3-yl)-5-(4-methylphenyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(azetidin-3-yl)-5-(4-methylphenyl)-1,3,4-thiadiazole
PubChem CID105490005
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC Name2-(azetidin-3-yl)-5-(4-methylphenyl)-1,3,4-thiadiazole
SMILESCc1ccc(-c2nnc(C3CNC3)s2)cc1
InChIInChI=1S/C12H13N3S/c1-8-2-4-9(5-3-8)11-14-15-12(16-11)10-6-13-7-10/h2-5,10,13H,6-7H2,1H3
InChIKeyYUVAIFZBXGOKFS-UHFFFAOYSA-N
XLogP2.20
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-yl)-5-(4-methylphenyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(azetidin-3-yl)-5-(4-methylphenyl)-1,3,4-thiadiazole (CID 105490005) is 2-(azetidin-3-yl)-5-(4-methylphenyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(azetidin-3-yl)-5-(4-methylphenyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(azetidin-3-yl)-5-(4-methylphenyl)-1,3,4-thiadiazole is Cc1ccc(-c2nnc(C3CNC3)s2)cc1.
What is the InChIKey of 2-(azetidin-3-yl)-5-(4-methylphenyl)-1,3,4-thiadiazole?
The InChIKey is YUVAIFZBXGOKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c1-8-2-4-9(5-3-8)11-14-15-12(16-11)10-6-13-7-10/h2-5,10,13H,6-7H2,1H3.
What are the key properties of 2-(azetidin-3-yl)-5-(4-methylphenyl)-1,3,4-thiadiazole?
2-(azetidin-3-yl)-5-(4-methylphenyl)-1,3,4-thiadiazole has a molecular weight of 231.32 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-yl)-5-(4-methylphenyl)-1,3,4-thiadiazole is sourced from PubChem (CID 105490005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).