(5R)-5-phenyl-N-[(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide

C18H16N6O2 — CID 95286807

IUPAC(5R)-5-phenyl-N-[(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide
SMILESO=C(NCc1nc(-c2cccnc2)n[nH]1)C1=NO[C@@H](c2ccccc2)C1
InChIInChI=1S/C18H16N6O2/c25-18(14-9-15(26-24-14)12-5-2-1-3-6-12)20-11-16-21-17(23-22-16)13-7-4-8-19-10-13/h1-8,10,15H,9,11H2,(H,20,25)(H,21,22,23)/t15-/m1/s1
InChIKeyZZVBQUPUEJEHLF-OAHLLOKOSA-N
MW348.37 g/mol
LogP2.00
Rot. Bonds5

About (5R)-5-phenyl-N-[(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide

(5R)-5-phenyl-N-[(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide (PubChem CID 95286807) has the molecular formula C18H16N6O2 and a molecular weight of 348.37 g/mol. Its IUPAC name is (5R)-5-phenyl-N-[(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name(5R)-5-phenyl-N-[(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide
PubChem CID95286807
Molecular FormulaC18H16N6O2
Molecular Weight348.37 g/mol
Exact Mass348.13
IUPAC Name(5R)-5-phenyl-N-[(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide
SMILESO=C(NCc1nc(-c2cccnc2)n[nH]1)C1=NO[C@@H](c2ccccc2)C1
InChIInChI=1S/C18H16N6O2/c25-18(14-9-15(26-24-14)12-5-2-1-3-6-12)20-11-16-21-17(23-22-16)13-7-4-8-19-10-13/h1-8,10,15H,9,11H2,(H,20,25)(H,21,22,23)/t15-/m1/s1
InChIKeyZZVBQUPUEJEHLF-OAHLLOKOSA-N
XLogP2.00
TPSA105.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-phenyl-N-[(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide?
The IUPAC name of (5R)-5-phenyl-N-[(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide (CID 95286807) is (5R)-5-phenyl-N-[(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide.
What is the SMILES notation for (5R)-5-phenyl-N-[(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide?
The canonical SMILES for (5R)-5-phenyl-N-[(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide is O=C(NCc1nc(-c2cccnc2)n[nH]1)C1=NO[C@@H](c2ccccc2)C1.
What is the InChIKey of (5R)-5-phenyl-N-[(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide?
The InChIKey is ZZVBQUPUEJEHLF-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H16N6O2/c25-18(14-9-15(26-24-14)12-5-2-1-3-6-12)20-11-16-21-17(23-22-16)13-7-4-8-19-10-13/h1-8,10,15H,9,11H2,(H,20,25)(H,21,22,23)/t15-/m1/s1.
What are the key properties of (5R)-5-phenyl-N-[(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide?
(5R)-5-phenyl-N-[(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide has a molecular weight of 348.37 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-phenyl-N-[(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 95286807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).