N-[(2-chlorophenyl)methyl]-3-[1-(3-fluorophenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide

C18H12ClFN6O2 — CID 53170384

IUPACN-[(2-chlorophenyl)methyl]-3-[1-(3-fluorophenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCc1ccccc1Cl)c1nc(-c2cn(-c3cccc(F)c3)nn2)no1
InChIInChI=1S/C18H12ClFN6O2/c19-14-7-2-1-4-11(14)9-21-17(27)18-22-16(24-28-18)15-10-26(25-23-15)13-6-3-5-12(20)8-13/h1-8,10H,9H2,(H,21,27)
InChIKeyLYPZESBSXXFNLR-UHFFFAOYSA-N
MW398.79 g/mol
LogP3.04
Rot. Bonds5

About N-[(2-chlorophenyl)methyl]-3-[1-(3-fluorophenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide

N-[(2-chlorophenyl)methyl]-3-[1-(3-fluorophenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 53170384) has the molecular formula C18H12ClFN6O2 and a molecular weight of 398.79 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-[1-(3-fluorophenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-3-[1-(3-fluorophenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID53170384
Molecular FormulaC18H12ClFN6O2
Molecular Weight398.79 g/mol
Exact Mass398.07
IUPAC NameN-[(2-chlorophenyl)methyl]-3-[1-(3-fluorophenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCc1ccccc1Cl)c1nc(-c2cn(-c3cccc(F)c3)nn2)no1
InChIInChI=1S/C18H12ClFN6O2/c19-14-7-2-1-4-11(14)9-21-17(27)18-22-16(24-28-18)15-10-26(25-23-15)13-6-3-5-12(20)8-13/h1-8,10H,9H2,(H,21,27)
InChIKeyLYPZESBSXXFNLR-UHFFFAOYSA-N
XLogP3.04
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.79
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-ethylphenyl)methyl]-3-[1-(3-fluorophenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide
CID 53170381
3-[1-(3-fluorophenyl)triazol-4-yl]-N-phenyl-1,2,4-oxadiazole-5-carboxamide
CID 53170273
N-[(4-fluorophenyl)methyl]-3-(1-phenyltriazol-4-yl)-1,2,4-oxadiazole-5-carboxamide
CID 53170354
3-[1-(4-chlorophenyl)triazol-4-yl]-N-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 53170395
N-(3,4-dimethylphenyl)-3-[1-(3-fluorophenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide
CID 53170276
3-[1-(3-chlorophenyl)triazol-4-yl]-N-cyclopropyl-1,2,4-oxadiazole-5-carboxamide
CID 53170403
3-[1-(4-chlorophenyl)triazol-4-yl]-N-propyl-1,2,4-oxadiazole-5-carboxamide
CID 53170387
3-[4-(azepan-1-yl)phenyl]-N-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 50827764
N-[(2-chlorophenyl)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole-5-carboxamide
CID 22521078
N-(4-methylphenyl)-3-[1-(4-methylphenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide
CID 53170232
3-[1-(3-chlorophenyl)triazol-4-yl]-5-pyridin-2-yl-1,2,4-oxadiazole
CID 53169988
3-(3,4-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 43819048

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-3-[1-(3-fluorophenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-3-[1-(3-fluorophenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide (CID 53170384) is N-[(2-chlorophenyl)methyl]-3-[1-(3-fluorophenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3-[1-(3-fluorophenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-3-[1-(3-fluorophenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide is O=C(NCc1ccccc1Cl)c1nc(-c2cn(-c3cccc(F)c3)nn2)no1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-3-[1-(3-fluorophenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is LYPZESBSXXFNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN6O2/c19-14-7-2-1-4-11(14)9-21-17(27)18-22-16(24-28-18)15-10-26(25-23-15)13-6-3-5-12(20)8-13/h1-8,10H,9H2,(H,21,27).
What are the key properties of N-[(2-chlorophenyl)methyl]-3-[1-(3-fluorophenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide?
N-[(2-chlorophenyl)methyl]-3-[1-(3-fluorophenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 398.79 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-3-[1-(3-fluorophenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 53170384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).