(3,5-dioxo-1,2,4-triazin-2-yl)methyl 4-methylbenzoate

C12H11N3O4 — CID 12774888

IUPAC(3,5-dioxo-1,2,4-triazin-2-yl)methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCn2ncc(=O)[nH]c2=O)cc1
InChIInChI=1S/C12H11N3O4/c1-8-2-4-9(5-3-8)11(17)19-7-15-12(18)14-10(16)6-13-15/h2-6H,7H2,1H3,(H,14,16,18)
InChIKeyYEGNIDPRWDJSBN-UHFFFAOYSA-N
MW261.24 g/mol
LogP0.05
Rot. Bonds3

About (3,5-dioxo-1,2,4-triazin-2-yl)methyl 4-methylbenzoate

(3,5-dioxo-1,2,4-triazin-2-yl)methyl 4-methylbenzoate (PubChem CID 12774888) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is (3,5-dioxo-1,2,4-triazin-2-yl)methyl 4-methylbenzoate.

Molecular Properties

Compound Name(3,5-dioxo-1,2,4-triazin-2-yl)methyl 4-methylbenzoate
PubChem CID12774888
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name(3,5-dioxo-1,2,4-triazin-2-yl)methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCn2ncc(=O)[nH]c2=O)cc1
InChIInChI=1S/C12H11N3O4/c1-8-2-4-9(5-3-8)11(17)19-7-15-12(18)14-10(16)6-13-15/h2-6H,7H2,1H3,(H,14,16,18)
InChIKeyYEGNIDPRWDJSBN-UHFFFAOYSA-N
XLogP0.05
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-methyl-1,2,4-triazol-3-yl)methyl 4-methylbenzoate
CID 71849931
(4,5-dichloro-6-oxopyridazin-1-yl)methyl 4-fluorobenzoate
CID 1474462
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-[(5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoate
CID 135445475
2-oxoethyl 4-methylbenzoate
CID 58288903
ethyl 4-[5-(4-ethoxycarbonylphenyl)-1-methylpyrrol-2-yl]benzoate
CID 102204589
ethyl 4-[(4-methylphenyl)methyl]benzoate
CID 53487512
[3-(4-methylphenyl)-3-oxopropyl] 4-methylbenzoate
CID 157120542
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
ethyl 4-[5,6,7-tris(4-ethoxycarbonylphenyl)-1-methylindazol-4-yl]benzoate
CID 132967580
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-methylbenzoate
CID 18776681

Frequently Asked Questions

What is the IUPAC name of (3,5-dioxo-1,2,4-triazin-2-yl)methyl 4-methylbenzoate?
The IUPAC name of (3,5-dioxo-1,2,4-triazin-2-yl)methyl 4-methylbenzoate (CID 12774888) is (3,5-dioxo-1,2,4-triazin-2-yl)methyl 4-methylbenzoate.
What is the SMILES notation for (3,5-dioxo-1,2,4-triazin-2-yl)methyl 4-methylbenzoate?
The canonical SMILES for (3,5-dioxo-1,2,4-triazin-2-yl)methyl 4-methylbenzoate is Cc1ccc(C(=O)OCn2ncc(=O)[nH]c2=O)cc1.
What is the InChIKey of (3,5-dioxo-1,2,4-triazin-2-yl)methyl 4-methylbenzoate?
The InChIKey is YEGNIDPRWDJSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-8-2-4-9(5-3-8)11(17)19-7-15-12(18)14-10(16)6-13-15/h2-6H,7H2,1H3,(H,14,16,18).
What are the key properties of (3,5-dioxo-1,2,4-triazin-2-yl)methyl 4-methylbenzoate?
(3,5-dioxo-1,2,4-triazin-2-yl)methyl 4-methylbenzoate has a molecular weight of 261.24 g/mol, XLogP of 0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dioxo-1,2,4-triazin-2-yl)methyl 4-methylbenzoate is sourced from PubChem (CID 12774888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).