2-[4-(dimethylcarbamoyl)triazol-1-yl]acetic acid

C7H10N4O3 — CID 66290402

IUPAC2-[4-(dimethylcarbamoyl)triazol-1-yl]acetic acid
SMILESCN(C)C(=O)c1cn(CC(=O)O)nn1
InChIInChI=1S/C7H10N4O3/c1-10(2)7(14)5-3-11(9-8-5)4-6(12)13/h3H,4H2,1-2H3,(H,12,13)
InChIKeyGYVREGHQUXPYLN-UHFFFAOYSA-N
MW198.18 g/mol
LogP-0.94
Rot. Bonds3

About 2-[4-(dimethylcarbamoyl)triazol-1-yl]acetic acid

2-[4-(dimethylcarbamoyl)triazol-1-yl]acetic acid (PubChem CID 66290402) has the molecular formula C7H10N4O3 and a molecular weight of 198.18 g/mol. Its IUPAC name is 2-[4-(dimethylcarbamoyl)triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(dimethylcarbamoyl)triazol-1-yl]acetic acid
PubChem CID66290402
Molecular FormulaC7H10N4O3
Molecular Weight198.18 g/mol
Exact Mass198.08
IUPAC Name2-[4-(dimethylcarbamoyl)triazol-1-yl]acetic acid
SMILESCN(C)C(=O)c1cn(CC(=O)O)nn1
InChIInChI=1S/C7H10N4O3/c1-10(2)7(14)5-3-11(9-8-5)4-6(12)13/h3H,4H2,1-2H3,(H,12,13)
InChIKeyGYVREGHQUXPYLN-UHFFFAOYSA-N
XLogP-0.94
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 5-0.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylcarbamoyl)triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(dimethylcarbamoyl)triazol-1-yl]acetic acid (CID 66290402) is 2-[4-(dimethylcarbamoyl)triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(dimethylcarbamoyl)triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(dimethylcarbamoyl)triazol-1-yl]acetic acid is CN(C)C(=O)c1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[4-(dimethylcarbamoyl)triazol-1-yl]acetic acid?
The InChIKey is GYVREGHQUXPYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O3/c1-10(2)7(14)5-3-11(9-8-5)4-6(12)13/h3H,4H2,1-2H3,(H,12,13).
What are the key properties of 2-[4-(dimethylcarbamoyl)triazol-1-yl]acetic acid?
2-[4-(dimethylcarbamoyl)triazol-1-yl]acetic acid has a molecular weight of 198.18 g/mol, XLogP of -0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylcarbamoyl)triazol-1-yl]acetic acid is sourced from PubChem (CID 66290402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).