5-[(Z)-1-chloro-2-[4-(1,2,4-triazol-1-yl)phenyl]ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

C19H12ClFN6OS — CID 55545165

IUPAC5-[(Z)-1-chloro-2-[4-(1,2,4-triazol-1-yl)phenyl]ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1nnc(/C(Cl)=C/c2ccc(-n3cncn3)cc2)s1
InChIInChI=1S/C19H12ClFN6OS/c20-16(9-12-1-7-15(8-2-12)27-11-22-10-23-27)18-25-26-19(29-18)17(28)24-14-5-3-13(21)4-6-14/h1-11H,(H,24,28)/b16-9-
InChIKeyFDOLPWSPHYJBGQ-SXGWCWSVSA-N
MW426.86 g/mol
LogP4.25
Rot. Bonds5

About 5-[(Z)-1-chloro-2-[4-(1,2,4-triazol-1-yl)phenyl]ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

5-[(Z)-1-chloro-2-[4-(1,2,4-triazol-1-yl)phenyl]ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 55545165) has the molecular formula C19H12ClFN6OS and a molecular weight of 426.86 g/mol. Its IUPAC name is 5-[(Z)-1-chloro-2-[4-(1,2,4-triazol-1-yl)phenyl]ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(Z)-1-chloro-2-[4-(1,2,4-triazol-1-yl)phenyl]ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID55545165
Molecular FormulaC19H12ClFN6OS
Molecular Weight426.86 g/mol
Exact Mass426.05
IUPAC Name5-[(Z)-1-chloro-2-[4-(1,2,4-triazol-1-yl)phenyl]ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1nnc(/C(Cl)=C/c2ccc(-n3cncn3)cc2)s1
InChIInChI=1S/C19H12ClFN6OS/c20-16(9-12-1-7-15(8-2-12)27-11-22-10-23-27)18-25-26-19(29-18)17(28)24-14-5-3-13(21)4-6-14/h1-11H,(H,24,28)/b16-9-
InChIKeyFDOLPWSPHYJBGQ-SXGWCWSVSA-N
XLogP4.25
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[(Z)-2-chloro-2-[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]ethenyl]benzoate
CID 31760914
5-[(Z)-1-chloro-2-(4-prop-2-enoxyphenyl)ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 31761237
5-[(Z)-1-chloro-2-[3-(trifluoromethyl)phenyl]ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 55545026
5-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 33485281
5-[(Z)-1-chloro-2-[4-(trifluoromethyl)phenyl]ethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 33484728
5-[(Z)-1-chloro-2-(3,4-difluorophenyl)ethenyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 33477936
5-acetyl-N-[4-(1,2,4-triazol-1-yl)phenyl]thiophene-2-carboxamide
CID 37121264
5-[(E)-1-chloro-2-(4-propan-2-ylphenyl)ethenyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 47019876
2-N-(4-fluoro-3-methylphenyl)-5-N-[4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide
CID 58816344
5-[(Z)-1-chloro-2-[4-(difluoromethoxy)phenyl]ethenyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 24632938
[4-(1,2,4-triazol-1-yl)phenyl]carbamic acid
CID 66927702
5-[(Z)-1-chloro-2-(4-prop-2-enoxyphenyl)ethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 33484880

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-1-chloro-2-[4-(1,2,4-triazol-1-yl)phenyl]ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[(Z)-1-chloro-2-[4-(1,2,4-triazol-1-yl)phenyl]ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 55545165) is 5-[(Z)-1-chloro-2-[4-(1,2,4-triazol-1-yl)phenyl]ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[(Z)-1-chloro-2-[4-(1,2,4-triazol-1-yl)phenyl]ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[(Z)-1-chloro-2-[4-(1,2,4-triazol-1-yl)phenyl]ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1ccc(F)cc1)c1nnc(/C(Cl)=C/c2ccc(-n3cncn3)cc2)s1.
What is the InChIKey of 5-[(Z)-1-chloro-2-[4-(1,2,4-triazol-1-yl)phenyl]ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is FDOLPWSPHYJBGQ-SXGWCWSVSA-N. The full InChI is InChI=1S/C19H12ClFN6OS/c20-16(9-12-1-7-15(8-2-12)27-11-22-10-23-27)18-25-26-19(29-18)17(28)24-14-5-3-13(21)4-6-14/h1-11H,(H,24,28)/b16-9-.
What are the key properties of 5-[(Z)-1-chloro-2-[4-(1,2,4-triazol-1-yl)phenyl]ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[(Z)-1-chloro-2-[4-(1,2,4-triazol-1-yl)phenyl]ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 426.86 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-1-chloro-2-[4-(1,2,4-triazol-1-yl)phenyl]ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 55545165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).