2-[4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]acetic acid

C10H10N4O4 — CID 113313885

IUPAC2-[4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]acetic acid
SMILESCC1=CC(=O)N(Cc2cn(CC(=O)O)nn2)C1=O
InChIInChI=1S/C10H10N4O4/c1-6-2-8(15)14(10(6)18)4-7-3-13(12-11-7)5-9(16)17/h2-3H,4-5H2,1H3,(H,16,17)
InChIKeyXAZYOCPTSYCTML-UHFFFAOYSA-N
MW250.21 g/mol
LogP-0.82
Rot. Bonds4

About 2-[4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]acetic acid

2-[4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]acetic acid (PubChem CID 113313885) has the molecular formula C10H10N4O4 and a molecular weight of 250.21 g/mol. Its IUPAC name is 2-[4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]acetic acid
PubChem CID113313885
Molecular FormulaC10H10N4O4
Molecular Weight250.21 g/mol
Exact Mass250.07
IUPAC Name2-[4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]acetic acid
SMILESCC1=CC(=O)N(Cc2cn(CC(=O)O)nn2)C1=O
InChIInChI=1S/C10H10N4O4/c1-6-2-8(15)14(10(6)18)4-7-3-13(12-11-7)5-9(16)17/h2-3H,4-5H2,1H3,(H,16,17)
InChIKeyXAZYOCPTSYCTML-UHFFFAOYSA-N
XLogP-0.82
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 5-0.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]triazol-1-yl]acetic acid
CID 113313884
2-(4-ethyltriazol-1-yl)acetic acid
CID 67477110
2-[4-(2,5-dihydropyrrol-1-ylmethyl)triazol-1-yl]acetic acid
CID 115458808
2-[4-[[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457393
bis(7-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid);zinc
CID 162224354
2-[4-[[(3-methylpyrazin-2-yl)amino]methyl]triazol-1-yl]acetic acid
CID 83065169
2-[4-[(1R)-1-aminoethyl]triazol-1-yl]acetic acid
CID 96739590
2-[4-[[[2,2-dimethylpropyl(methyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid
CID 115458658
2-[4-(benzimidazol-1-ylmethyl)triazol-1-yl]acetic acid
CID 167778646
2-[4-[(2-cyclohexylpyrrolidin-1-yl)methyl]triazol-1-yl]acetic acid
CID 154763081
2-[4-[[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458614
2-[4-[[(5-methylpyrazine-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457604

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]acetic acid (CID 113313885) is 2-[4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]acetic acid is CC1=CC(=O)N(Cc2cn(CC(=O)O)nn2)C1=O.
What is the InChIKey of 2-[4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]acetic acid?
The InChIKey is XAZYOCPTSYCTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O4/c1-6-2-8(15)14(10(6)18)4-7-3-13(12-11-7)5-9(16)17/h2-3H,4-5H2,1H3,(H,16,17).
What are the key properties of 2-[4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]acetic acid?
2-[4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]acetic acid has a molecular weight of 250.21 g/mol, XLogP of -0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 113313885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).