4-ethyl-6-[5-(6-methyl-2-pyridinyl)-2H-triazol-4-yl]-2,3-dihydro-1,4-benzoxazine

C18H19N5O — CID 10471317

IUPAC4-ethyl-6-[5-(6-methyl-2-pyridinyl)-2H-triazol-4-yl]-2,3-dihydro-1,4-benzoxazine
SMILESCCN1CCOc2ccc(-c3n[nH]nc3-c3cccc(C)n3)cc21
InChIInChI=1S/C18H19N5O/c1-3-23-9-10-24-16-8-7-13(11-15(16)23)17-18(21-22-20-17)14-6-4-5-12(2)19-14/h4-8,11H,3,9-10H2,1-2H3,(H,20,21,22)
InChIKeyLHUCYTNZEIOBMF-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.06
Rot. Bonds3

About 4-ethyl-6-[5-(6-methyl-2-pyridinyl)-2H-triazol-4-yl]-2,3-dihydro-1,4-benzoxazine

4-ethyl-6-[5-(6-methyl-2-pyridinyl)-2H-triazol-4-yl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 10471317) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-ethyl-6-[5-(6-methyl-2-pyridinyl)-2H-triazol-4-yl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-ethyl-6-[5-(6-methyl-2-pyridinyl)-2H-triazol-4-yl]-2,3-dihydro-1,4-benzoxazine
PubChem CID10471317
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name4-ethyl-6-[5-(6-methyl-2-pyridinyl)-2H-triazol-4-yl]-2,3-dihydro-1,4-benzoxazine
SMILESCCN1CCOc2ccc(-c3n[nH]nc3-c3cccc(C)n3)cc21
InChIInChI=1S/C18H19N5O/c1-3-23-9-10-24-16-8-7-13(11-15(16)23)17-18(21-22-20-17)14-6-4-5-12(2)19-14/h4-8,11H,3,9-10H2,1-2H3,(H,20,21,22)
InChIKeyLHUCYTNZEIOBMF-UHFFFAOYSA-N
XLogP3.06
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-[5-(6-methyl-2-pyridinyl)-2H-triazol-4-yl]-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-ethyl-6-[5-(6-methyl-2-pyridinyl)-2H-triazol-4-yl]-2,3-dihydro-1,4-benzoxazine (CID 10471317) is 4-ethyl-6-[5-(6-methyl-2-pyridinyl)-2H-triazol-4-yl]-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-ethyl-6-[5-(6-methyl-2-pyridinyl)-2H-triazol-4-yl]-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-ethyl-6-[5-(6-methyl-2-pyridinyl)-2H-triazol-4-yl]-2,3-dihydro-1,4-benzoxazine is CCN1CCOc2ccc(-c3n[nH]nc3-c3cccc(C)n3)cc21.
What is the InChIKey of 4-ethyl-6-[5-(6-methyl-2-pyridinyl)-2H-triazol-4-yl]-2,3-dihydro-1,4-benzoxazine?
The InChIKey is LHUCYTNZEIOBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O/c1-3-23-9-10-24-16-8-7-13(11-15(16)23)17-18(21-22-20-17)14-6-4-5-12(2)19-14/h4-8,11H,3,9-10H2,1-2H3,(H,20,21,22).
What are the key properties of 4-ethyl-6-[5-(6-methyl-2-pyridinyl)-2H-triazol-4-yl]-2,3-dihydro-1,4-benzoxazine?
4-ethyl-6-[5-(6-methyl-2-pyridinyl)-2H-triazol-4-yl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 321.38 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-[5-(6-methyl-2-pyridinyl)-2H-triazol-4-yl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 10471317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).