3-[ethyl(1,2,4-triazin-3-ylcarbamoyl)amino]butanoic acid

C10H15N5O3 — CID 114388686

IUPAC3-[ethyl(1,2,4-triazin-3-ylcarbamoyl)amino]butanoic acid
SMILESCCN(C(=O)Nc1nccnn1)C(C)CC(=O)O
InChIInChI=1S/C10H15N5O3/c1-3-15(7(2)6-8(16)17)10(18)13-9-11-4-5-12-14-9/h4-5,7H,3,6H2,1-2H3,(H,16,17)(H,11,13,14,18)
InChIKeyJBMXQCGDRKMIQQ-UHFFFAOYSA-N
MW253.26 g/mol
LogP0.59
Rot. Bonds5

About 3-[ethyl(1,2,4-triazin-3-ylcarbamoyl)amino]butanoic acid

3-[ethyl(1,2,4-triazin-3-ylcarbamoyl)amino]butanoic acid (PubChem CID 114388686) has the molecular formula C10H15N5O3 and a molecular weight of 253.26 g/mol. Its IUPAC name is 3-[ethyl(1,2,4-triazin-3-ylcarbamoyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl(1,2,4-triazin-3-ylcarbamoyl)amino]butanoic acid
PubChem CID114388686
Molecular FormulaC10H15N5O3
Molecular Weight253.26 g/mol
Exact Mass253.12
IUPAC Name3-[ethyl(1,2,4-triazin-3-ylcarbamoyl)amino]butanoic acid
SMILESCCN(C(=O)Nc1nccnn1)C(C)CC(=O)O
InChIInChI=1S/C10H15N5O3/c1-3-15(7(2)6-8(16)17)10(18)13-9-11-4-5-12-14-9/h4-5,7H,3,6H2,1-2H3,(H,16,17)(H,11,13,14,18)
InChIKeyJBMXQCGDRKMIQQ-UHFFFAOYSA-N
XLogP0.59
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(1,2,4-triazin-3-ylcarbamoyl)amino]butanoic acid?
The IUPAC name of 3-[ethyl(1,2,4-triazin-3-ylcarbamoyl)amino]butanoic acid (CID 114388686) is 3-[ethyl(1,2,4-triazin-3-ylcarbamoyl)amino]butanoic acid.
What is the SMILES notation for 3-[ethyl(1,2,4-triazin-3-ylcarbamoyl)amino]butanoic acid?
The canonical SMILES for 3-[ethyl(1,2,4-triazin-3-ylcarbamoyl)amino]butanoic acid is CCN(C(=O)Nc1nccnn1)C(C)CC(=O)O.
What is the InChIKey of 3-[ethyl(1,2,4-triazin-3-ylcarbamoyl)amino]butanoic acid?
The InChIKey is JBMXQCGDRKMIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O3/c1-3-15(7(2)6-8(16)17)10(18)13-9-11-4-5-12-14-9/h4-5,7H,3,6H2,1-2H3,(H,16,17)(H,11,13,14,18).
What are the key properties of 3-[ethyl(1,2,4-triazin-3-ylcarbamoyl)amino]butanoic acid?
3-[ethyl(1,2,4-triazin-3-ylcarbamoyl)amino]butanoic acid has a molecular weight of 253.26 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(1,2,4-triazin-3-ylcarbamoyl)amino]butanoic acid is sourced from PubChem (CID 114388686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).