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

C13H21N5O3 — CID 114388532

IUPAC4-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoyl-methylamino]butanoic acid
SMILESCCc1nnc(NC(=O)N(C)CCCC(=O)O)nc1CC
InChIInChI=1S/C13H21N5O3/c1-4-9-10(5-2)16-17-12(14-9)15-13(21)18(3)8-6-7-11(19)20/h4-8H2,1-3H3,(H,19,20)(H,14,15,17,21)
InChIKeyABSIYYXONJBJLS-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.32
Rot. Bonds7

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

4-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoyl-methylamino]butanoic acid (PubChem CID 114388532) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoyl-methylamino]butanoic acid
PubChem CID114388532
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name4-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoyl-methylamino]butanoic acid
SMILESCCc1nnc(NC(=O)N(C)CCCC(=O)O)nc1CC
InChIInChI=1S/C13H21N5O3/c1-4-9-10(5-2)16-17-12(14-9)15-13(21)18(3)8-6-7-11(19)20/h4-8H2,1-3H3,(H,19,20)(H,14,15,17,21)
InChIKeyABSIYYXONJBJLS-UHFFFAOYSA-N
XLogP1.32
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 114388555
N-(5,6-diethyl-1,2,4-triazin-3-yl)-2H-tetrazole-5-carboxamide
CID 114388978
4-[methyl-[(2,3,5,6-tetrafluorophenyl)carbamoyl]amino]butanoic acid
CID 107642210
4-[heptanoyl(methyl)amino]butanoic acid
CID 43172442
3-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]propanamide
CID 105362431
(2S)-3-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-hydroxypropanoic acid
CID 107841311
6-[butyl(methyl)amino]-6-oxohexanoic acid
CID 43447178
4-[methyl-[(3-methylsulfanylphenyl)carbamoyl]amino]butanoic acid
CID 43329736
4-[(5-chloro-2-fluorophenyl)carbamoyl-methylamino]butanoic acid
CID 43438601
4-[(5-ethylthiophen-2-yl)methylcarbamoyl-methylamino]butanoic acid
CID 106005533
N-(5,6-diethyl-1,2,4-triazin-3-yl)-2-(prop-2-ynylamino)acetamide
CID 114387662
4-[methyl(2-methylpropylcarbamoyl)amino]butanoic acid
CID 43151937

Frequently Asked Questions

What is the IUPAC name of 4-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoyl-methylamino]butanoic acid?
The IUPAC name of 4-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoyl-methylamino]butanoic acid (CID 114388532) is 4-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoyl-methylamino]butanoic acid?
The canonical SMILES for 4-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoyl-methylamino]butanoic acid is CCc1nnc(NC(=O)N(C)CCCC(=O)O)nc1CC.
What is the InChIKey of 4-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoyl-methylamino]butanoic acid?
The InChIKey is ABSIYYXONJBJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-4-9-10(5-2)16-17-12(14-9)15-13(21)18(3)8-6-7-11(19)20/h4-8H2,1-3H3,(H,19,20)(H,14,15,17,21).
What are the key properties of 4-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoyl-methylamino]butanoic acid?
4-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoyl-methylamino]butanoic acid has a molecular weight of 295.34 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoyl-methylamino]butanoic acid is sourced from PubChem (CID 114388532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).