5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2H-triazole-4-carbonitrile

C12H11N5O — CID 122479253

IUPAC5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2H-triazole-4-carbonitrile
SMILESCN1CCOc2cc(-c3n[nH]nc3C#N)ccc21
InChIInChI=1S/C12H11N5O/c1-17-4-5-18-11-6-8(2-3-10(11)17)12-9(7-13)14-16-15-12/h2-3,6H,4-5H2,1H3,(H,14,15,16)
InChIKeyNAAJMALPGYGRKY-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.17
Rot. Bonds1

About 5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2H-triazole-4-carbonitrile

5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2H-triazole-4-carbonitrile (PubChem CID 122479253) has the molecular formula C12H11N5O and a molecular weight of 241.25 g/mol. Its IUPAC name is 5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2H-triazole-4-carbonitrile
PubChem CID122479253
Molecular FormulaC12H11N5O
Molecular Weight241.25 g/mol
Exact Mass241.10
IUPAC Name5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2H-triazole-4-carbonitrile
SMILESCN1CCOc2cc(-c3n[nH]nc3C#N)ccc21
InChIInChI=1S/C12H11N5O/c1-17-4-5-18-11-6-8(2-3-10(11)17)12-9(7-13)14-16-15-12/h2-3,6H,4-5H2,1H3,(H,14,15,16)
InChIKeyNAAJMALPGYGRKY-UHFFFAOYSA-N
XLogP1.17
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2H-triazole-4-carbonitrile?
The IUPAC name of 5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2H-triazole-4-carbonitrile (CID 122479253) is 5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2H-triazole-4-carbonitrile is CN1CCOc2cc(-c3n[nH]nc3C#N)ccc21.
What is the InChIKey of 5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2H-triazole-4-carbonitrile?
The InChIKey is NAAJMALPGYGRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O/c1-17-4-5-18-11-6-8(2-3-10(11)17)12-9(7-13)14-16-15-12/h2-3,6H,4-5H2,1H3,(H,14,15,16).
What are the key properties of 5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2H-triazole-4-carbonitrile?
5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2H-triazole-4-carbonitrile has a molecular weight of 241.25 g/mol, XLogP of 1.17, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122479253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).