3-(4-fluorophenyl)-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C20H18FN5O2 — CID 19493429

IUPAC3-(4-fluorophenyl)-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCc1ccc(Cn2cnc(NC(=O)C3CC(c4ccc(F)cc4)=NO3)n2)cc1
InChIInChI=1S/C20H18FN5O2/c1-13-2-4-14(5-3-13)11-26-12-22-20(24-26)23-19(27)18-10-17(25-28-18)15-6-8-16(21)9-7-15/h2-9,12,18H,10-11H2,1H3,(H,23,24,27)
InChIKeyXJAHNMCIRLUKAJ-UHFFFAOYSA-N
MW379.40 g/mol
LogP2.91
Rot. Bonds5

About 3-(4-fluorophenyl)-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide

3-(4-fluorophenyl)-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 19493429) has the molecular formula C20H18FN5O2 and a molecular weight of 379.40 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID19493429
Molecular FormulaC20H18FN5O2
Molecular Weight379.40 g/mol
Exact Mass379.14
IUPAC Name3-(4-fluorophenyl)-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCc1ccc(Cn2cnc(NC(=O)C3CC(c4ccc(F)cc4)=NO3)n2)cc1
InChIInChI=1S/C20H18FN5O2/c1-13-2-4-14(5-3-13)11-26-12-22-20(24-26)23-19(27)18-10-17(25-28-18)15-6-8-16(21)9-7-15/h2-9,12,18H,10-11H2,1H3,(H,23,24,27)
InChIKeyXJAHNMCIRLUKAJ-UHFFFAOYSA-N
XLogP2.91
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 19493429) is 3-(4-fluorophenyl)-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide is Cc1ccc(Cn2cnc(NC(=O)C3CC(c4ccc(F)cc4)=NO3)n2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is XJAHNMCIRLUKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O2/c1-13-2-4-14(5-3-13)11-26-12-22-20(24-26)23-19(27)18-10-17(25-28-18)15-6-8-16(21)9-7-15/h2-9,12,18H,10-11H2,1H3,(H,23,24,27).
What are the key properties of 3-(4-fluorophenyl)-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(4-fluorophenyl)-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 379.40 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 19493429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).