3-bromo-4-fluoro-N'-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]benzohydrazide

C17H11BrF4N4OS — CID 68654677

IUPAC3-bromo-4-fluoro-N'-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]benzohydrazide
SMILESO=C(NNc1nnc(Cc2ccc(C(F)(F)F)cc2)s1)c1ccc(F)c(Br)c1
InChIInChI=1S/C17H11BrF4N4OS/c18-12-8-10(3-6-13(12)19)15(27)24-26-16-25-23-14(28-16)7-9-1-4-11(5-2-9)17(20,21)22/h1-6,8H,7H2,(H,24,27)(H,25,26)
InChIKeyIHLYYJSOPFBYLW-UHFFFAOYSA-N
MW475.27 g/mol
LogP4.81
Rot. Bonds5

About 3-bromo-4-fluoro-N'-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]benzohydrazide

3-bromo-4-fluoro-N'-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]benzohydrazide (PubChem CID 68654677) has the molecular formula C17H11BrF4N4OS and a molecular weight of 475.27 g/mol. Its IUPAC name is 3-bromo-4-fluoro-N'-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]benzohydrazide.

Molecular Properties

Compound Name3-bromo-4-fluoro-N'-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]benzohydrazide
PubChem CID68654677
Molecular FormulaC17H11BrF4N4OS
Molecular Weight475.27 g/mol
Exact Mass473.98
IUPAC Name3-bromo-4-fluoro-N'-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]benzohydrazide
SMILESO=C(NNc1nnc(Cc2ccc(C(F)(F)F)cc2)s1)c1ccc(F)c(Br)c1
InChIInChI=1S/C17H11BrF4N4OS/c18-12-8-10(3-6-13(12)19)15(27)24-26-16-25-23-14(28-16)7-9-1-4-11(5-2-9)17(20,21)22/h1-6,8H,7H2,(H,24,27)(H,25,26)
InChIKeyIHLYYJSOPFBYLW-UHFFFAOYSA-N
XLogP4.81
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.27
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-2-(trifluoromethyl)-N'-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]benzohydrazide
CID 87532913
N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 25012038
N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride
CID 68764988
N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide
CID 603022
3-(1,3-thiazol-4-yl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 166236926
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-fluorobenzamide
CID 741030
1-(2-methoxypropyl)-3-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]urea
CID 166237684
3-bromo-4-fluorobenzoyl bromide
CID 3018761
3-benzamido-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1302353
4-fluoro-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 86851557
3-bromo-N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 23909333
N-[2-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-methylbenzamide
CID 133457957

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-N'-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]benzohydrazide?
The IUPAC name of 3-bromo-4-fluoro-N'-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]benzohydrazide (CID 68654677) is 3-bromo-4-fluoro-N'-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]benzohydrazide.
What is the SMILES notation for 3-bromo-4-fluoro-N'-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]benzohydrazide?
The canonical SMILES for 3-bromo-4-fluoro-N'-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]benzohydrazide is O=C(NNc1nnc(Cc2ccc(C(F)(F)F)cc2)s1)c1ccc(F)c(Br)c1.
What is the InChIKey of 3-bromo-4-fluoro-N'-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]benzohydrazide?
The InChIKey is IHLYYJSOPFBYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrF4N4OS/c18-12-8-10(3-6-13(12)19)15(27)24-26-16-25-23-14(28-16)7-9-1-4-11(5-2-9)17(20,21)22/h1-6,8H,7H2,(H,24,27)(H,25,26).
What are the key properties of 3-bromo-4-fluoro-N'-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]benzohydrazide?
3-bromo-4-fluoro-N'-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]benzohydrazide has a molecular weight of 475.27 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-N'-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]benzohydrazide is sourced from PubChem (CID 68654677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).