N-[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-methylphenyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide

C22H21FN6O2 — CID 155949471

IUPACN-[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-methylphenyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide
SMILESCCc1noc(-c2ccc(C)c(NC(=O)c3nnn(Cc4ccc(F)cc4)c3C)c2)n1
InChIInChI=1S/C22H21FN6O2/c1-4-19-25-22(31-27-19)16-8-5-13(2)18(11-16)24-21(30)20-14(3)29(28-26-20)12-15-6-9-17(23)10-7-15/h5-11H,4,12H2,1-3H3,(H,24,30)
InChIKeyMCKOABHRZJVORK-UHFFFAOYSA-N
MW420.45 g/mol
LogP3.95
Rot. Bonds6

About N-[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-methylphenyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide

N-[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-methylphenyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide (PubChem CID 155949471) has the molecular formula C22H21FN6O2 and a molecular weight of 420.45 g/mol. Its IUPAC name is N-[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-methylphenyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-methylphenyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide
PubChem CID155949471
Molecular FormulaC22H21FN6O2
Molecular Weight420.45 g/mol
Exact Mass420.17
IUPAC NameN-[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-methylphenyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide
SMILESCCc1noc(-c2ccc(C)c(NC(=O)c3nnn(Cc4ccc(F)cc4)c3C)c2)n1
InChIInChI=1S/C22H21FN6O2/c1-4-19-25-22(31-27-19)16-8-5-13(2)18(11-16)24-21(30)20-14(3)29(28-26-20)12-15-6-9-17(23)10-7-15/h5-11H,4,12H2,1-3H3,(H,24,30)
InChIKeyMCKOABHRZJVORK-UHFFFAOYSA-N
XLogP3.95
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-methylphenyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of N-[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-methylphenyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide (CID 155949471) is N-[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-methylphenyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-methylphenyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-methylphenyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide is CCc1noc(-c2ccc(C)c(NC(=O)c3nnn(Cc4ccc(F)cc4)c3C)c2)n1.
What is the InChIKey of N-[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-methylphenyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide?
The InChIKey is MCKOABHRZJVORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O2/c1-4-19-25-22(31-27-19)16-8-5-13(2)18(11-16)24-21(30)20-14(3)29(28-26-20)12-15-6-9-17(23)10-7-15/h5-11H,4,12H2,1-3H3,(H,24,30).
What are the key properties of N-[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-methylphenyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide?
N-[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-methylphenyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide has a molecular weight of 420.45 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-methylphenyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 155949471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).