2-(bromomethyl)-5-(6-chloro-4-fluoro-3-pyridinyl)-1,3,4-thiadiazole

C8H4BrClFN3S — CID 170305638

IUPAC2-(bromomethyl)-5-(6-chloro-4-fluoro-3-pyridinyl)-1,3,4-thiadiazole
SMILESFc1cc(Cl)ncc1-c1nnc(CBr)s1
InChIInChI=1S/C8H4BrClFN3S/c9-2-7-13-14-8(15-7)4-3-12-6(10)1-5(4)11/h1,3H,2H2
InChIKeyNUKRVECAXKEBIO-UHFFFAOYSA-N
MW308.56 g/mol
LogP3.29
Rot. Bonds2

About 2-(bromomethyl)-5-(6-chloro-4-fluoro-3-pyridinyl)-1,3,4-thiadiazole

2-(bromomethyl)-5-(6-chloro-4-fluoro-3-pyridinyl)-1,3,4-thiadiazole (PubChem CID 170305638) has the molecular formula C8H4BrClFN3S and a molecular weight of 308.56 g/mol. Its IUPAC name is 2-(bromomethyl)-5-(6-chloro-4-fluoro-3-pyridinyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(bromomethyl)-5-(6-chloro-4-fluoro-3-pyridinyl)-1,3,4-thiadiazole
PubChem CID170305638
Molecular FormulaC8H4BrClFN3S
Molecular Weight308.56 g/mol
Exact Mass306.90
IUPAC Name2-(bromomethyl)-5-(6-chloro-4-fluoro-3-pyridinyl)-1,3,4-thiadiazole
SMILESFc1cc(Cl)ncc1-c1nnc(CBr)s1
InChIInChI=1S/C8H4BrClFN3S/c9-2-7-13-14-8(15-7)4-3-12-6(10)1-5(4)11/h1,3H,2H2
InChIKeyNUKRVECAXKEBIO-UHFFFAOYSA-N
XLogP3.29
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.56
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-Bromo-1,3,4-thiadiazol-2-yl)pyridine
CID 42281993
2-(3-Fluoropyridin-4-yl)-5-methyl-1,3,4-thiadiazole
CID 118450761
2-(5-Fluoropyridin-3-yl)-5-methyl-1,3,4-thiadiazole
CID 135397349
2-(6-Chloro-4-fluoro-3-pyridinyl)-5-methyl-1,3,4-thiadiazole
CID 169247440
[5-(6-Chloro-4-fluoro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl acetate
CID 170305764
2-(6-Chloro-4-fluoro-3-pyridinyl)-1,3,4-thiadiazole
CID 175936922
Methyl 2-[5-(6-chloro-4-fluoro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]acetate
CID 176254128
2-(2-Chloro-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole
CID 177007484
2-(2-Chloro-3-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazole
CID 177007489
2-(2-Chloro-3-pyridinyl)-5-[4-(1,1-difluoroethyl)phenyl]-1,3,4-thiadiazole
CID 177007508
2-(4-Chlorophenyl)-5-pyridin-4-yl-1,3,4-thiadiazole
CID 13131289
Pyridine, 3-(5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl)-
CID 177587

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-5-(6-chloro-4-fluoro-3-pyridinyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(bromomethyl)-5-(6-chloro-4-fluoro-3-pyridinyl)-1,3,4-thiadiazole (CID 170305638) is 2-(bromomethyl)-5-(6-chloro-4-fluoro-3-pyridinyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(bromomethyl)-5-(6-chloro-4-fluoro-3-pyridinyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(bromomethyl)-5-(6-chloro-4-fluoro-3-pyridinyl)-1,3,4-thiadiazole is Fc1cc(Cl)ncc1-c1nnc(CBr)s1.
What is the InChIKey of 2-(bromomethyl)-5-(6-chloro-4-fluoro-3-pyridinyl)-1,3,4-thiadiazole?
The InChIKey is NUKRVECAXKEBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrClFN3S/c9-2-7-13-14-8(15-7)4-3-12-6(10)1-5(4)11/h1,3H,2H2.
What are the key properties of 2-(bromomethyl)-5-(6-chloro-4-fluoro-3-pyridinyl)-1,3,4-thiadiazole?
2-(bromomethyl)-5-(6-chloro-4-fluoro-3-pyridinyl)-1,3,4-thiadiazole has a molecular weight of 308.56 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-5-(6-chloro-4-fluoro-3-pyridinyl)-1,3,4-thiadiazole is sourced from PubChem (CID 170305638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).