2-[[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]acetyl]amino]acetic acid

C9H13N5O5 — CID 43646843

IUPAC2-[[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]acetyl]amino]acetic acid
SMILESCn1nc(NCC(=O)NCC(=O)O)c(=O)n(C)c1=O
InChIInChI=1S/C9H13N5O5/c1-13-8(18)7(12-14(2)9(13)19)11-3-5(15)10-4-6(16)17/h3-4H2,1-2H3,(H,10,15)(H,11,12)(H,16,17)
InChIKeySKAVOABPXFLKRP-UHFFFAOYSA-N
MW271.23 g/mol
LogP-2.91
Rot. Bonds5

About 2-[[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]acetyl]amino]acetic acid

2-[[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]acetyl]amino]acetic acid (PubChem CID 43646843) has the molecular formula C9H13N5O5 and a molecular weight of 271.23 g/mol. Its IUPAC name is 2-[[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]acetyl]amino]acetic acid
PubChem CID43646843
Molecular FormulaC9H13N5O5
Molecular Weight271.23 g/mol
Exact Mass271.09
IUPAC Name2-[[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]acetyl]amino]acetic acid
SMILESCn1nc(NCC(=O)NCC(=O)O)c(=O)n(C)c1=O
InChIInChI=1S/C9H13N5O5/c1-13-8(18)7(12-14(2)9(13)19)11-3-5(15)10-4-6(16)17/h3-4H2,1-2H3,(H,10,15)(H,11,12)(H,16,17)
InChIKeySKAVOABPXFLKRP-UHFFFAOYSA-N
XLogP-2.91
TPSA135.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 5-2.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]acetyl]amino]acetic acid (CID 43646843) is 2-[[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]acetyl]amino]acetic acid is Cn1nc(NCC(=O)NCC(=O)O)c(=O)n(C)c1=O.
What is the InChIKey of 2-[[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]acetyl]amino]acetic acid?
The InChIKey is SKAVOABPXFLKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O5/c1-13-8(18)7(12-14(2)9(13)19)11-3-5(15)10-4-6(16)17/h3-4H2,1-2H3,(H,10,15)(H,11,12)(H,16,17).
What are the key properties of 2-[[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]acetyl]amino]acetic acid?
2-[[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]acetyl]amino]acetic acid has a molecular weight of 271.23 g/mol, XLogP of -2.91, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]acetyl]amino]acetic acid is sourced from PubChem (CID 43646843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).