2-(2-chloro-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole

C14H7ClF3N3S — CID 177007484

IUPAC2-(2-chloro-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole
SMILESFC(F)(F)c1ccc(-c2nnc(-c3cccnc3Cl)s2)cc1
InChIInChI=1S/C14H7ClF3N3S/c15-11-10(2-1-7-19-11)13-21-20-12(22-13)8-3-5-9(6-4-8)14(16,17)18/h1-7H
InChIKeyBFFRAMOCQMGFIO-UHFFFAOYSA-N
MW341.75 g/mol
LogP4.94
Rot. Bonds2

About 2-(2-chloro-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole

2-(2-chloro-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole (PubChem CID 177007484) has the molecular formula C14H7ClF3N3S and a molecular weight of 341.75 g/mol. Its IUPAC name is 2-(2-chloro-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(2-chloro-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole
PubChem CID177007484
Molecular FormulaC14H7ClF3N3S
Molecular Weight341.75 g/mol
Exact Mass341.00
IUPAC Name2-(2-chloro-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole
SMILESFC(F)(F)c1ccc(-c2nnc(-c3cccnc3Cl)s2)cc1
InChIInChI=1S/C14H7ClF3N3S/c15-11-10(2-1-7-19-11)13-21-20-12(22-13)8-3-5-9(6-4-8)14(16,17)18/h1-7H
InChIKeyBFFRAMOCQMGFIO-UHFFFAOYSA-N
XLogP4.94
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.75
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole?
The IUPAC name of 2-(2-chloro-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole (CID 177007484) is 2-(2-chloro-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-(2-chloro-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-(2-chloro-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole is FC(F)(F)c1ccc(-c2nnc(-c3cccnc3Cl)s2)cc1.
What is the InChIKey of 2-(2-chloro-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole?
The InChIKey is BFFRAMOCQMGFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF3N3S/c15-11-10(2-1-7-19-11)13-21-20-12(22-13)8-3-5-9(6-4-8)14(16,17)18/h1-7H.
What are the key properties of 2-(2-chloro-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole?
2-(2-chloro-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole has a molecular weight of 341.75 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole is sourced from PubChem (CID 177007484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).