4-[(2-phenyltriazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine

C17H16N4O — CID 60503797

IUPAC4-[(2-phenyltriazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine
SMILESc1ccc(-n2ncc(CN3CCOc4ccccc43)n2)cc1
InChIInChI=1S/C17H16N4O/c1-2-6-15(7-3-1)21-18-12-14(19-21)13-20-10-11-22-17-9-5-4-8-16(17)20/h1-9,12H,10-11,13H2
InChIKeyBBRVZMZIFCKOJR-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.67
Rot. Bonds3

About 4-[(2-phenyltriazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine

4-[(2-phenyltriazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 60503797) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is 4-[(2-phenyltriazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-[(2-phenyltriazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine
PubChem CID60503797
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name4-[(2-phenyltriazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine
SMILESc1ccc(-n2ncc(CN3CCOc4ccccc43)n2)cc1
InChIInChI=1S/C17H16N4O/c1-2-6-15(7-3-1)21-18-12-14(19-21)13-20-10-11-22-17-9-5-4-8-16(17)20/h1-9,12H,10-11,13H2
InChIKeyBBRVZMZIFCKOJR-UHFFFAOYSA-N
XLogP2.67
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-phenyltriazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-[(2-phenyltriazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine (CID 60503797) is 4-[(2-phenyltriazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-[(2-phenyltriazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-[(2-phenyltriazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine is c1ccc(-n2ncc(CN3CCOc4ccccc43)n2)cc1.
What is the InChIKey of 4-[(2-phenyltriazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine?
The InChIKey is BBRVZMZIFCKOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O/c1-2-6-15(7-3-1)21-18-12-14(19-21)13-20-10-11-22-17-9-5-4-8-16(17)20/h1-9,12H,10-11,13H2.
What are the key properties of 4-[(2-phenyltriazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine?
4-[(2-phenyltriazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 292.34 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-phenyltriazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 60503797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).