3-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid

C13H21N5O3 — CID 114388555

IUPAC3-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCCc1nnc(NC(=O)N(C)CC(C)C(=O)O)nc1CC
InChIInChI=1S/C13H21N5O3/c1-5-9-10(6-2)16-17-12(14-9)15-13(21)18(4)7-8(3)11(19)20/h8H,5-7H2,1-4H3,(H,19,20)(H,14,15,17,21)
InChIKeyFONPWRIYKJCVGD-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.18
Rot. Bonds6

About 3-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid

3-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 114388555) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID114388555
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name3-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCCc1nnc(NC(=O)N(C)CC(C)C(=O)O)nc1CC
InChIInChI=1S/C13H21N5O3/c1-5-9-10(6-2)16-17-12(14-9)15-13(21)18(4)7-8(3)11(19)20/h8H,5-7H2,1-4H3,(H,19,20)(H,14,15,17,21)
InChIKeyFONPWRIYKJCVGD-UHFFFAOYSA-N
XLogP1.18
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoyl-methylamino]butanoic acid
CID 114388532
2-methyl-3-[methyl(pyrimidin-2-ylcarbamoyl)amino]propanoic acid
CID 55007752
3-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-methylbutanoic acid
CID 114388523
(2R)-2-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoylamino]-3-methylbutanoic acid
CID 104919555
2-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]-3-methylbutanoic acid
CID 105362073
(2S)-3-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-hydroxypropanoic acid
CID 107841311
3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007133
2-bromo-N-(5,6-diethyl-1,2,4-triazin-3-yl)butanamide
CID 114387164
2-cyano-N-(5,6-diethyl-1,2,4-triazin-3-yl)-3-methylbutanamide
CID 114387944
3-[(7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122094838
3-[[5-ethyl-1-(3-methylbutyl)pyrazol-4-yl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122091543
3-[(2-tert-butylpyrazol-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122090426

Frequently Asked Questions

What is the IUPAC name of 3-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid (CID 114388555) is 3-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid is CCc1nnc(NC(=O)N(C)CC(C)C(=O)O)nc1CC.
What is the InChIKey of 3-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is FONPWRIYKJCVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-5-9-10(6-2)16-17-12(14-9)15-13(21)18(4)7-8(3)11(19)20/h8H,5-7H2,1-4H3,(H,19,20)(H,14,15,17,21).
What are the key properties of 3-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid?
3-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 295.34 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 114388555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).