3-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-methylbutanoic acid

C13H21N5O3 — CID 114388523

IUPAC3-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-methylbutanoic acid
SMILESCCc1nnc(NC(=O)NC(C)C(C)C(=O)O)nc1CC
InChIInChI=1S/C13H21N5O3/c1-5-9-10(6-2)17-18-12(15-9)16-13(21)14-8(4)7(3)11(19)20/h7-8H,5-6H2,1-4H3,(H,19,20)(H2,14,15,16,18,21)
InChIKeyDNFXZDMWJBSYJU-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.23
Rot. Bonds6

About 3-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-methylbutanoic acid

3-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-methylbutanoic acid (PubChem CID 114388523) 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)carbamoylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name3-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-methylbutanoic acid
PubChem CID114388523
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name3-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-methylbutanoic acid
SMILESCCc1nnc(NC(=O)NC(C)C(C)C(=O)O)nc1CC
InChIInChI=1S/C13H21N5O3/c1-5-9-10(6-2)17-18-12(15-9)16-13(21)14-8(4)7(3)11(19)20/h7-8H,5-6H2,1-4H3,(H,19,20)(H2,14,15,16,18,21)
InChIKeyDNFXZDMWJBSYJU-UHFFFAOYSA-N
XLogP1.23
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-methylbutanoic acid?
The IUPAC name of 3-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-methylbutanoic acid (CID 114388523) is 3-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-methylbutanoic acid.
What is the SMILES notation for 3-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-methylbutanoic acid?
The canonical SMILES for 3-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-methylbutanoic acid is CCc1nnc(NC(=O)NC(C)C(C)C(=O)O)nc1CC.
What is the InChIKey of 3-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-methylbutanoic acid?
The InChIKey is DNFXZDMWJBSYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-5-9-10(6-2)17-18-12(15-9)16-13(21)14-8(4)7(3)11(19)20/h7-8H,5-6H2,1-4H3,(H,19,20)(H2,14,15,16,18,21).
What are the key properties of 3-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-methylbutanoic acid?
3-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-methylbutanoic acid has a molecular weight of 295.34 g/mol, XLogP of 1.23, 6 rotatable bonds, 3 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)carbamoylamino]-2-methylbutanoic acid is sourced from PubChem (CID 114388523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).