2-[2-[(3-amino-5-oxo-4H-1,2,4-triazin-6-yl)methylamino]-2-oxoethoxy]ethyl benzoate

C15H17N5O5 — CID 135746973

IUPAC2-[2-[(3-amino-5-oxo-4H-1,2,4-triazin-6-yl)methylamino]-2-oxoethoxy]ethyl benzoate
SMILESNc1nnc(CNC(=O)COCCOC(=O)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C15H17N5O5/c16-15-18-13(22)11(19-20-15)8-17-12(21)9-24-6-7-25-14(23)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,17,21)(H3,16,18,20,22)
InChIKeyPGSCDYKVYCUWMP-UHFFFAOYSA-N
MW347.33 g/mol
LogP-0.76
Rot. Bonds8

About 2-[2-[(3-amino-5-oxo-4H-1,2,4-triazin-6-yl)methylamino]-2-oxoethoxy]ethyl benzoate

2-[2-[(3-amino-5-oxo-4H-1,2,4-triazin-6-yl)methylamino]-2-oxoethoxy]ethyl benzoate (PubChem CID 135746973) has the molecular formula C15H17N5O5 and a molecular weight of 347.33 g/mol. Its IUPAC name is 2-[2-[(3-amino-5-oxo-4H-1,2,4-triazin-6-yl)methylamino]-2-oxoethoxy]ethyl benzoate.

Molecular Properties

Compound Name2-[2-[(3-amino-5-oxo-4H-1,2,4-triazin-6-yl)methylamino]-2-oxoethoxy]ethyl benzoate
PubChem CID135746973
Molecular FormulaC15H17N5O5
Molecular Weight347.33 g/mol
Exact Mass347.12
IUPAC Name2-[2-[(3-amino-5-oxo-4H-1,2,4-triazin-6-yl)methylamino]-2-oxoethoxy]ethyl benzoate
SMILESNc1nnc(CNC(=O)COCCOC(=O)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C15H17N5O5/c16-15-18-13(22)11(19-20-15)8-17-12(21)9-24-6-7-25-14(23)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,17,21)(H3,16,18,20,22)
InChIKeyPGSCDYKVYCUWMP-UHFFFAOYSA-N
XLogP-0.76
TPSA149.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-[(3-amino-5-oxo-4H-1,2,4-triazin-6-yl)methylamino]-2-oxoethoxy]ethyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
CID 140775002
benzoic acid;2-(2-benzoyloxyethoxy)ethyl benzoate
CID 162019063
2-(aminomethoxy)ethyl benzoate
CID 89228347
2-benzoyloxyethyl benzoate;ethene
CID 67969171
2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate
CID 20532950
2-benzoyloxyethyl 3,5-diaminobenzoate
CID 21249778
N-benzyl-2-[2-(benzylamino)-2-oxoethoxy]acetamide
CID 2322352
azane;2-methoxyethyl benzoate
CID 174560204
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] benzoate
CID 7514894
3-[difluoro(methyl)silyl]propyl benzoate
CID 174136195
2-(3-methylbutoxy)ethyl benzoate
CID 140608731
2-(chloromethoxy)ethyl benzoate;2-hydroxyethyl benzoate
CID 161417180

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-amino-5-oxo-4H-1,2,4-triazin-6-yl)methylamino]-2-oxoethoxy]ethyl benzoate?
The IUPAC name of 2-[2-[(3-amino-5-oxo-4H-1,2,4-triazin-6-yl)methylamino]-2-oxoethoxy]ethyl benzoate (CID 135746973) is 2-[2-[(3-amino-5-oxo-4H-1,2,4-triazin-6-yl)methylamino]-2-oxoethoxy]ethyl benzoate.
What is the SMILES notation for 2-[2-[(3-amino-5-oxo-4H-1,2,4-triazin-6-yl)methylamino]-2-oxoethoxy]ethyl benzoate?
The canonical SMILES for 2-[2-[(3-amino-5-oxo-4H-1,2,4-triazin-6-yl)methylamino]-2-oxoethoxy]ethyl benzoate is Nc1nnc(CNC(=O)COCCOC(=O)c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 2-[2-[(3-amino-5-oxo-4H-1,2,4-triazin-6-yl)methylamino]-2-oxoethoxy]ethyl benzoate?
The InChIKey is PGSCDYKVYCUWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O5/c16-15-18-13(22)11(19-20-15)8-17-12(21)9-24-6-7-25-14(23)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,17,21)(H3,16,18,20,22).
What are the key properties of 2-[2-[(3-amino-5-oxo-4H-1,2,4-triazin-6-yl)methylamino]-2-oxoethoxy]ethyl benzoate?
2-[2-[(3-amino-5-oxo-4H-1,2,4-triazin-6-yl)methylamino]-2-oxoethoxy]ethyl benzoate has a molecular weight of 347.33 g/mol, XLogP of -0.76, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-amino-5-oxo-4H-1,2,4-triazin-6-yl)methylamino]-2-oxoethoxy]ethyl benzoate is sourced from PubChem (CID 135746973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).