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

C19H14F2N6O2 — CID 53170326

IUPACN-(2,5-difluorophenyl)-3-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1ccc(Cn2cc(-c3noc(C(=O)Nc4cc(F)ccc4F)n3)nn2)cc1
InChIInChI=1S/C19H14F2N6O2/c1-11-2-4-12(5-3-11)9-27-10-16(24-26-27)17-23-19(29-25-17)18(28)22-15-8-13(20)6-7-14(15)21/h2-8,10H,9H2,1H3,(H,22,28)
InChIKeyXTBHEWXFYBGFIS-UHFFFAOYSA-N
MW396.36 g/mol
LogP3.22
Rot. Bonds5

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

N-(2,5-difluorophenyl)-3-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 53170326) has the molecular formula C19H14F2N6O2 and a molecular weight of 396.36 g/mol. Its IUPAC name is N-(2,5-difluorophenyl)-3-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2,5-difluorophenyl)-3-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID53170326
Molecular FormulaC19H14F2N6O2
Molecular Weight396.36 g/mol
Exact Mass396.11
IUPAC NameN-(2,5-difluorophenyl)-3-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1ccc(Cn2cc(-c3noc(C(=O)Nc4cc(F)ccc4F)n3)nn2)cc1
InChIInChI=1S/C19H14F2N6O2/c1-11-2-4-12(5-3-11)9-27-10-16(24-26-27)17-23-19(29-25-17)18(28)22-15-8-13(20)6-7-14(15)21/h2-8,10H,9H2,1H3,(H,22,28)
InChIKeyXTBHEWXFYBGFIS-UHFFFAOYSA-N
XLogP3.22
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-difluorophenyl)-3-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-(2,5-difluorophenyl)-3-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide (CID 53170326) is N-(2,5-difluorophenyl)-3-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-(2,5-difluorophenyl)-3-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-(2,5-difluorophenyl)-3-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide is Cc1ccc(Cn2cc(-c3noc(C(=O)Nc4cc(F)ccc4F)n3)nn2)cc1.
What is the InChIKey of N-(2,5-difluorophenyl)-3-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is XTBHEWXFYBGFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N6O2/c1-11-2-4-12(5-3-11)9-27-10-16(24-26-27)17-23-19(29-25-17)18(28)22-15-8-13(20)6-7-14(15)21/h2-8,10H,9H2,1H3,(H,22,28).
What are the key properties of N-(2,5-difluorophenyl)-3-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide?
N-(2,5-difluorophenyl)-3-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 396.36 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-difluorophenyl)-3-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 53170326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).