6-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-4H-1,4-benzoxazin-3-one

C14H17N5O2 — CID 103075578

IUPAC6-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-4H-1,4-benzoxazin-3-one
SMILESCn1cnnc1CCNCc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C14H17N5O2/c1-19-9-16-18-13(19)4-5-15-7-10-2-3-12-11(6-10)17-14(20)8-21-12/h2-3,6,9,15H,4-5,7-8H2,1H3,(H,17,20)
InChIKeyOQPBBJYBXGMCPO-UHFFFAOYSA-N
MW287.32 g/mol
LogP0.48
Rot. Bonds5

About 6-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-4H-1,4-benzoxazin-3-one

6-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 103075578) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 6-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-4H-1,4-benzoxazin-3-one
PubChem CID103075578
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name6-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-4H-1,4-benzoxazin-3-one
SMILESCn1cnnc1CCNCc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C14H17N5O2/c1-19-9-16-18-13(19)4-5-15-7-10-2-3-12-11(6-10)17-14(20)8-21-12/h2-3,6,9,15H,4-5,7-8H2,1H3,(H,17,20)
InChIKeyOQPBBJYBXGMCPO-UHFFFAOYSA-N
XLogP0.48
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-[(2-phenylethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075286
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63332725
6-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 61004323
6-[(3,3-dimethylbutylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075822
N-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethanesulfonamide
CID 106333609
6-[[2-(1H-imidazol-5-yl)ethylamino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075635
6-[(3-methylsulfanylpropylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075592
2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethylurea
CID 103075743
N-[(4-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63328885
N-ethyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]propanamide
CID 103075759
6-[(2-methylprop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075841
N-ethyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]acetamide
CID 103075401

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-4H-1,4-benzoxazin-3-one (CID 103075578) is 6-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-4H-1,4-benzoxazin-3-one is Cn1cnnc1CCNCc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is OQPBBJYBXGMCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-19-9-16-18-13(19)4-5-15-7-10-2-3-12-11(6-10)17-14(20)8-21-12/h2-3,6,9,15H,4-5,7-8H2,1H3,(H,17,20).
What are the key properties of 6-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-4H-1,4-benzoxazin-3-one?
6-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 287.32 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 103075578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).