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

C14H17N5O2 — CID 61004323

IUPAC6-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCC(NCc1nncn1C)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C14H17N5O2/c1-9(15-6-13-18-16-8-19(13)2)10-3-4-12-11(5-10)17-14(20)7-21-12/h3-5,8-9,15H,6-7H2,1-2H3,(H,17,20)
InChIKeyNTJILNPGCGSUCF-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.00
Rot. Bonds4

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

6-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 61004323) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 6-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one
PubChem CID61004323
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name6-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCC(NCc1nncn1C)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C14H17N5O2/c1-9(15-6-13-18-16-8-19(13)2)10-3-4-12-11(5-10)17-14(20)7-21-12/h3-5,8-9,15H,6-7H2,1-2H3,(H,17,20)
InChIKeyNTJILNPGCGSUCF-UHFFFAOYSA-N
XLogP1.00
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

6-[1-(2-pyrrolidin-1-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 43203429
6-[1-(2-imidazol-1-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 61323673
6-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075578
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]ethylurea
CID 83110297
6-[(1S)-1-[(5-methylfuran-2-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 34541568
6-[1-[(5-methylfuran-2-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 51078445
6-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 84598824
3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile
CID 43207723
5-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pentanamide
CID 103529812
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]acetic acid
CID 43135032
6-[1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 126769124
methyl 3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoate
CID 43322249

Frequently Asked Questions

What is the IUPAC name of 6-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one (CID 61004323) is 6-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one is CC(NCc1nncn1C)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is NTJILNPGCGSUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-9(15-6-13-18-16-8-19(13)2)10-3-4-12-11(5-10)17-14(20)7-21-12/h3-5,8-9,15H,6-7H2,1-2H3,(H,17,20).
What are the key properties of 6-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one?
6-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 287.32 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 61004323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).