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

C9H13N5O4 — CID 107841308

IUPAC(2S)-3-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-hydroxypropanoic acid
SMILESCc1nnc(NC(=O)NC[C@H](O)C(=O)O)nc1C
InChIInChI=1S/C9H13N5O4/c1-4-5(2)13-14-8(11-4)12-9(18)10-3-6(15)7(16)17/h6,15H,3H2,1-2H3,(H,16,17)(H2,10,11,12,14,18)/t6-/m0/s1
InChIKeyRJISXUMVCDBWLI-LURJTMIESA-N
MW255.23 g/mol
LogP-0.94
Rot. Bonds4

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

(2S)-3-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-hydroxypropanoic acid (PubChem CID 107841308) has the molecular formula C9H13N5O4 and a molecular weight of 255.23 g/mol. Its IUPAC name is (2S)-3-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-hydroxypropanoic acid
PubChem CID107841308
Molecular FormulaC9H13N5O4
Molecular Weight255.23 g/mol
Exact Mass255.10
IUPAC Name(2S)-3-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-hydroxypropanoic acid
SMILESCc1nnc(NC(=O)NC[C@H](O)C(=O)O)nc1C
InChIInChI=1S/C9H13N5O4/c1-4-5(2)13-14-8(11-4)12-9(18)10-3-6(15)7(16)17/h6,15H,3H2,1-2H3,(H,16,17)(H2,10,11,12,14,18)/t6-/m0/s1
InChIKeyRJISXUMVCDBWLI-LURJTMIESA-N
XLogP-0.94
TPSA137.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 5-0.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-hydroxypropanoic acid (CID 107841308) is (2S)-3-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-hydroxypropanoic acid is Cc1nnc(NC(=O)NC[C@H](O)C(=O)O)nc1C.
What is the InChIKey of (2S)-3-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-hydroxypropanoic acid?
The InChIKey is RJISXUMVCDBWLI-LURJTMIESA-N. The full InChI is InChI=1S/C9H13N5O4/c1-4-5(2)13-14-8(11-4)12-9(18)10-3-6(15)7(16)17/h6,15H,3H2,1-2H3,(H,16,17)(H2,10,11,12,14,18)/t6-/m0/s1.
What are the key properties of (2S)-3-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-hydroxypropanoic acid?
(2S)-3-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-hydroxypropanoic acid has a molecular weight of 255.23 g/mol, XLogP of -0.94, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-hydroxypropanoic acid is sourced from PubChem (CID 107841308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).