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

C9H13N5O3 — CID 114388398

IUPAC2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]propanoic acid
SMILESCc1nnc(NC(=O)NC(C)C(=O)O)nc1C
InChIInChI=1S/C9H13N5O3/c1-4-5(2)13-14-8(10-4)12-9(17)11-6(3)7(15)16/h6H,1-3H3,(H,15,16)(H2,10,11,12,14,17)
InChIKeyFMZKBMGKOWWKFW-UHFFFAOYSA-N
MW239.23 g/mol
LogP0.08
Rot. Bonds3

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

2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]propanoic acid (PubChem CID 114388398) has the molecular formula C9H13N5O3 and a molecular weight of 239.23 g/mol. Its IUPAC name is 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]propanoic acid
PubChem CID114388398
Molecular FormulaC9H13N5O3
Molecular Weight239.23 g/mol
Exact Mass239.10
IUPAC Name2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]propanoic acid
SMILESCc1nnc(NC(=O)NC(C)C(=O)O)nc1C
InChIInChI=1S/C9H13N5O3/c1-4-5(2)13-14-8(10-4)12-9(17)11-6(3)7(15)16/h6H,1-3H3,(H,15,16)(H2,10,11,12,14,17)
InChIKeyFMZKBMGKOWWKFW-UHFFFAOYSA-N
XLogP0.08
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]propanoic acid?
The IUPAC name of 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]propanoic acid (CID 114388398) is 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]propanoic acid.
What is the SMILES notation for 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]propanoic acid?
The canonical SMILES for 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]propanoic acid is Cc1nnc(NC(=O)NC(C)C(=O)O)nc1C.
What is the InChIKey of 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]propanoic acid?
The InChIKey is FMZKBMGKOWWKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O3/c1-4-5(2)13-14-8(10-4)12-9(17)11-6(3)7(15)16/h6H,1-3H3,(H,15,16)(H2,10,11,12,14,17).
What are the key properties of 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]propanoic acid?
2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]propanoic acid has a molecular weight of 239.23 g/mol, XLogP of 0.08, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]propanoic acid is sourced from PubChem (CID 114388398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).