benzyl 2-[4-(2,4-dioxo-1,3-diazinan-5-yl)triazol-1-yl]acetate

C15H15N5O4 — CID 122373100

IUPACbenzyl 2-[4-(2,4-dioxo-1,3-diazinan-5-yl)triazol-1-yl]acetate
SMILESO=C1NCC(c2cn(CC(=O)OCc3ccccc3)nn2)C(=O)N1
InChIInChI=1S/C15H15N5O4/c21-13(24-9-10-4-2-1-3-5-10)8-20-7-12(18-19-20)11-6-16-15(23)17-14(11)22/h1-5,7,11H,6,8-9H2,(H2,16,17,22,23)
InChIKeyRMHGWERHZMVFDL-UHFFFAOYSA-N
MW329.32 g/mol
LogP-0.06
Rot. Bonds5

About benzyl 2-[4-(2,4-dioxo-1,3-diazinan-5-yl)triazol-1-yl]acetate

benzyl 2-[4-(2,4-dioxo-1,3-diazinan-5-yl)triazol-1-yl]acetate (PubChem CID 122373100) has the molecular formula C15H15N5O4 and a molecular weight of 329.32 g/mol. Its IUPAC name is benzyl 2-[4-(2,4-dioxo-1,3-diazinan-5-yl)triazol-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[4-(2,4-dioxo-1,3-diazinan-5-yl)triazol-1-yl]acetate
PubChem CID122373100
Molecular FormulaC15H15N5O4
Molecular Weight329.32 g/mol
Exact Mass329.11
IUPAC Namebenzyl 2-[4-(2,4-dioxo-1,3-diazinan-5-yl)triazol-1-yl]acetate
SMILESO=C1NCC(c2cn(CC(=O)OCc3ccccc3)nn2)C(=O)N1
InChIInChI=1S/C15H15N5O4/c21-13(24-9-10-4-2-1-3-5-10)8-20-7-12(18-19-20)11-6-16-15(23)17-14(11)22/h1-5,7,11H,6,8-9H2,(H2,16,17,22,23)
InChIKeyRMHGWERHZMVFDL-UHFFFAOYSA-N
XLogP-0.06
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[8-(phenylmethoxymethyl)imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
CID 171368319
benzyl 2-[4-(4-cyanophenyl)triazol-1-yl]acetate
CID 102431993
benzyl 2-(2,4,6-trioxo-1,3-diazinan-5-yl)acetate
CID 146279077
benzyl 2-[3-(hydroxymethyl)azetidin-1-yl]acetate
CID 121105844
benzyl 2-(4-methylpyrazol-1-yl)acetate
CID 121256178
3-methyl-6-oxo-1-(2-oxo-2-phenylmethoxyethyl)-1,3-diazinane-4-carboxylic acid
CID 20657678
benzyl 2-(azetidin-1-yl)acetate
CID 140980014
benzyl N-methyl-N-(2-oxoazetidin-3-yl)carbamate
CID 90426419
benzyl 2-(1-methyltriazol-4-yl)cyclopropane-1-carboxylate
CID 126754002
benzyl 2-[4-[[1-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]triazol-4-yl]methyl]triazol-1-yl]acetate
CID 71725747
benzyl 2-(4-ethynylpyrazol-1-yl)acetate
CID 155798196
benzyl 2-(1,7,13-trioxa-4,10,16-triazacyclooctadec-4-yl)acetate
CID 177188457

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-(2,4-dioxo-1,3-diazinan-5-yl)triazol-1-yl]acetate?
The IUPAC name of benzyl 2-[4-(2,4-dioxo-1,3-diazinan-5-yl)triazol-1-yl]acetate (CID 122373100) is benzyl 2-[4-(2,4-dioxo-1,3-diazinan-5-yl)triazol-1-yl]acetate.
What is the SMILES notation for benzyl 2-[4-(2,4-dioxo-1,3-diazinan-5-yl)triazol-1-yl]acetate?
The canonical SMILES for benzyl 2-[4-(2,4-dioxo-1,3-diazinan-5-yl)triazol-1-yl]acetate is O=C1NCC(c2cn(CC(=O)OCc3ccccc3)nn2)C(=O)N1.
What is the InChIKey of benzyl 2-[4-(2,4-dioxo-1,3-diazinan-5-yl)triazol-1-yl]acetate?
The InChIKey is RMHGWERHZMVFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O4/c21-13(24-9-10-4-2-1-3-5-10)8-20-7-12(18-19-20)11-6-16-15(23)17-14(11)22/h1-5,7,11H,6,8-9H2,(H2,16,17,22,23).
What are the key properties of benzyl 2-[4-(2,4-dioxo-1,3-diazinan-5-yl)triazol-1-yl]acetate?
benzyl 2-[4-(2,4-dioxo-1,3-diazinan-5-yl)triazol-1-yl]acetate has a molecular weight of 329.32 g/mol, XLogP of -0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-(2,4-dioxo-1,3-diazinan-5-yl)triazol-1-yl]acetate is sourced from PubChem (CID 122373100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).