3-benzyl-N-[(2-phenyltriazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C20H19N5O2 — CID 45229854

IUPAC3-benzyl-N-[(2-phenyltriazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCc1cnn(-c2ccccc2)n1)C1CC(Cc2ccccc2)=NO1
InChIInChI=1S/C20H19N5O2/c26-20(19-12-16(24-27-19)11-15-7-3-1-4-8-15)21-13-17-14-22-25(23-17)18-9-5-2-6-10-18/h1-10,14,19H,11-13H2,(H,21,26)
InChIKeyXHKJALSKKMKGAJ-UHFFFAOYSA-N
MW361.41 g/mol
LogP2.27
Rot. Bonds6

About 3-benzyl-N-[(2-phenyltriazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

3-benzyl-N-[(2-phenyltriazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 45229854) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is 3-benzyl-N-[(2-phenyltriazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-[(2-phenyltriazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID45229854
Molecular FormulaC20H19N5O2
Molecular Weight361.41 g/mol
Exact Mass361.15
IUPAC Name3-benzyl-N-[(2-phenyltriazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCc1cnn(-c2ccccc2)n1)C1CC(Cc2ccccc2)=NO1
InChIInChI=1S/C20H19N5O2/c26-20(19-12-16(24-27-19)11-15-7-3-1-4-8-15)21-13-17-14-22-25(23-17)18-9-5-2-6-10-18/h1-10,14,19H,11-13H2,(H,21,26)
InChIKeyXHKJALSKKMKGAJ-UHFFFAOYSA-N
XLogP2.27
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[(2-phenyltriazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-benzyl-N-[(2-phenyltriazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 45229854) is 3-benzyl-N-[(2-phenyltriazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-benzyl-N-[(2-phenyltriazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-benzyl-N-[(2-phenyltriazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(NCc1cnn(-c2ccccc2)n1)C1CC(Cc2ccccc2)=NO1.
What is the InChIKey of 3-benzyl-N-[(2-phenyltriazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is XHKJALSKKMKGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2/c26-20(19-12-16(24-27-19)11-15-7-3-1-4-8-15)21-13-17-14-22-25(23-17)18-9-5-2-6-10-18/h1-10,14,19H,11-13H2,(H,21,26).
What are the key properties of 3-benzyl-N-[(2-phenyltriazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-benzyl-N-[(2-phenyltriazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 361.41 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[(2-phenyltriazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 45229854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).