3-(3-amino-5-oxo-4H-1,2,4-triazin-6-yl)propanoate

C6H7N4O3- — CID 135439380

IUPAC3-(3-amino-5-oxo-4H-1,2,4-triazin-6-yl)propanoate
SMILESNc1nnc(CCC(=O)[O-])c(=O)[nH]1
InChIInChI=1S/C6H8N4O3/c7-6-8-5(13)3(9-10-6)1-2-4(11)12/h1-2H2,(H,11,12)(H3,7,8,10,13)/p-1
InChIKeyFUPLOPZRMXCXPC-UHFFFAOYSA-M
MW183.15 g/mol
LogP-2.57
Rot. Bonds3

About 3-(3-amino-5-oxo-4H-1,2,4-triazin-6-yl)propanoate

3-(3-amino-5-oxo-4H-1,2,4-triazin-6-yl)propanoate (PubChem CID 135439380) has the molecular formula C6H7N4O3- and a molecular weight of 183.15 g/mol. Its IUPAC name is 3-(3-amino-5-oxo-4H-1,2,4-triazin-6-yl)propanoate.

Molecular Properties

Compound Name3-(3-amino-5-oxo-4H-1,2,4-triazin-6-yl)propanoate
PubChem CID135439380
Molecular FormulaC6H7N4O3-
Molecular Weight183.15 g/mol
Exact Mass183.05
IUPAC Name3-(3-amino-5-oxo-4H-1,2,4-triazin-6-yl)propanoate
SMILESNc1nnc(CCC(=O)[O-])c(=O)[nH]1
InChIInChI=1S/C6H8N4O3/c7-6-8-5(13)3(9-10-6)1-2-4(11)12/h1-2H2,(H,11,12)(H3,7,8,10,13)/p-1
InChIKeyFUPLOPZRMXCXPC-UHFFFAOYSA-M
XLogP-2.57
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.15
LogP ≤ 5-2.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanoate
CID 3456895
3-amino-6-(aminomethyl)-4H-1,2,4-triazin-5-one;ethane
CID 145368026
3-[3-[(2-methylphenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoate
CID 135686474
3-[5-oxo-3-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoate
CID 135560926
3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate
CID 135686430
3-amino-6-[3-[(1S,5S)-9-(5-methylhexanoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one
CID 165418797
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanehydrazide
CID 597792
2-[2-[(3-amino-5-oxo-4H-1,2,4-triazin-6-yl)methylamino]-2-oxoethoxy]ethyl benzoate
CID 135746973
3-[3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135793980
2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetate
CID 4536079
3-[5-oxo-3-(4-propan-2-yloxyphenyl)-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135871624
2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetamide
CID 155776253

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-5-oxo-4H-1,2,4-triazin-6-yl)propanoate?
The IUPAC name of 3-(3-amino-5-oxo-4H-1,2,4-triazin-6-yl)propanoate (CID 135439380) is 3-(3-amino-5-oxo-4H-1,2,4-triazin-6-yl)propanoate.
What is the SMILES notation for 3-(3-amino-5-oxo-4H-1,2,4-triazin-6-yl)propanoate?
The canonical SMILES for 3-(3-amino-5-oxo-4H-1,2,4-triazin-6-yl)propanoate is Nc1nnc(CCC(=O)[O-])c(=O)[nH]1.
What is the InChIKey of 3-(3-amino-5-oxo-4H-1,2,4-triazin-6-yl)propanoate?
The InChIKey is FUPLOPZRMXCXPC-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8N4O3/c7-6-8-5(13)3(9-10-6)1-2-4(11)12/h1-2H2,(H,11,12)(H3,7,8,10,13)/p-1.
What are the key properties of 3-(3-amino-5-oxo-4H-1,2,4-triazin-6-yl)propanoate?
3-(3-amino-5-oxo-4H-1,2,4-triazin-6-yl)propanoate has a molecular weight of 183.15 g/mol, XLogP of -2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-5-oxo-4H-1,2,4-triazin-6-yl)propanoate is sourced from PubChem (CID 135439380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).