diethyl 5-propyl-1,2,4-triazine-3,6-dicarboxylate

C12H17N3O4 — CID 102379589

IUPACdiethyl 5-propyl-1,2,4-triazine-3,6-dicarboxylate
SMILESCCCc1nc(C(=O)OCC)nnc1C(=O)OCC
InChIInChI=1S/C12H17N3O4/c1-4-7-8-9(11(16)18-5-2)14-15-10(13-8)12(17)19-6-3/h4-7H2,1-3H3
InChIKeyBSDXNCDHHKNUEH-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.18
Rot. Bonds6

About diethyl 5-propyl-1,2,4-triazine-3,6-dicarboxylate

diethyl 5-propyl-1,2,4-triazine-3,6-dicarboxylate (PubChem CID 102379589) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is diethyl 5-propyl-1,2,4-triazine-3,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-propyl-1,2,4-triazine-3,6-dicarboxylate
PubChem CID102379589
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Namediethyl 5-propyl-1,2,4-triazine-3,6-dicarboxylate
SMILESCCCc1nc(C(=O)OCC)nnc1C(=O)OCC
InChIInChI=1S/C12H17N3O4/c1-4-7-8-9(11(16)18-5-2)14-15-10(13-8)12(17)19-6-3/h4-7H2,1-3H3
InChIKeyBSDXNCDHHKNUEH-UHFFFAOYSA-N
XLogP1.18
TPSA91.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-phenyl-5-propyl-1,2,4-triazine-6-carboxylate
CID 86072474
diethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404198
ethyl 5-methyl-3-propyl-1,2-oxazole-4-carboxylate
CID 66643541
ethyl 5-methyl-2-propyl-1,3-thiazole-4-carboxylate
CID 116526179
ethyl 5-propyl-1H-1,2,4-triazole-3-carboxylate
CID 63356019
ethyl 1,5-dipropyltriazole-4-carboxylate
CID 103106241
diethyl 2-propyl-1H-imidazole-4,5-dicarboxylate;hydrochloride
CID 67024452
ethyl 5-carbamoyl-2-methyl-1,3-oxazole-4-carboxylate
CID 68802765
ethyl 5-ethyl-2-methyl-6-propylpyridine-3-carboxylate
CID 112561934
diethyl 5-propylpyridine-2,3-dicarboxylate
CID 14097634
ethyl 3-[2-(3-ethoxycarbonyl-6,7-difluoroquinoxalin-2-yl)ethyl]-6,7-difluoroquinoxaline-2-carboxylate
CID 171981740
ethyl 3-butyl-5-oxo-4H-1,2,4-triazine-6-carboxylate
CID 135625474

Frequently Asked Questions

What is the IUPAC name of diethyl 5-propyl-1,2,4-triazine-3,6-dicarboxylate?
The IUPAC name of diethyl 5-propyl-1,2,4-triazine-3,6-dicarboxylate (CID 102379589) is diethyl 5-propyl-1,2,4-triazine-3,6-dicarboxylate.
What is the SMILES notation for diethyl 5-propyl-1,2,4-triazine-3,6-dicarboxylate?
The canonical SMILES for diethyl 5-propyl-1,2,4-triazine-3,6-dicarboxylate is CCCc1nc(C(=O)OCC)nnc1C(=O)OCC.
What is the InChIKey of diethyl 5-propyl-1,2,4-triazine-3,6-dicarboxylate?
The InChIKey is BSDXNCDHHKNUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-4-7-8-9(11(16)18-5-2)14-15-10(13-8)12(17)19-6-3/h4-7H2,1-3H3.
What are the key properties of diethyl 5-propyl-1,2,4-triazine-3,6-dicarboxylate?
diethyl 5-propyl-1,2,4-triazine-3,6-dicarboxylate has a molecular weight of 267.28 g/mol, XLogP of 1.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-propyl-1,2,4-triazine-3,6-dicarboxylate is sourced from PubChem (CID 102379589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).