2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-triazol-1-yl]acetic acid

C9H14N4O4 — CID 129117447

IUPAC2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-triazol-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)Nc1ncn(CC(=O)O)n1
InChIInChI=1S/C9H14N4O4/c1-9(2,3)17-8(16)11-7-10-5-13(12-7)4-6(14)15/h5H,4H2,1-3H3,(H,14,15)(H,11,12,16)
InChIKeyOQYXSUBHVIINOJ-UHFFFAOYSA-N
MW242.23 g/mol
LogP0.71
Rot. Bonds3

About 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-triazol-1-yl]acetic acid

2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-triazol-1-yl]acetic acid (PubChem CID 129117447) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-triazol-1-yl]acetic acid
PubChem CID129117447
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Name2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-triazol-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)Nc1ncn(CC(=O)O)n1
InChIInChI=1S/C9H14N4O4/c1-9(2,3)17-8(16)11-7-10-5-13(12-7)4-6(14)15/h5H,4H2,1-3H3,(H,14,15)(H,11,12,16)
InChIKeyOQYXSUBHVIINOJ-UHFFFAOYSA-N
XLogP0.71
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetic acid
CID 10913369
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,5-triazin-2-yl]acetic acid
CID 53416267
2-[6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-2-yl]acetic acid
CID 118172850
2-[3-[(2-propan-2-yloxybenzoyl)amino]-1,2,4-triazol-1-yl]acetic acid
CID 167773775
tert-butyl N-[1-[2-(hydroxyamino)-2-oxoethyl]imidazol-4-yl]carbamate
CID 11043345
tert-butyl 2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate
CID 164905846
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]carbamate
CID 11012344
tert-butyl N-(4-acetylpyrimidin-2-yl)carbamate
CID 11075458
2-[5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]acetic acid
CID 163320882
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidine-5-carboxylic acid
CID 136575644
tert-butyl N-[5-(hydroxymethyl)-1-methylimidazol-2-yl]carbamate
CID 146287930
tert-butyl N-[4-(hydroxymethyl)pyrimidin-2-yl]carbamate
CID 83854419

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-triazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-triazol-1-yl]acetic acid (CID 129117447) is 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-triazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-triazol-1-yl]acetic acid is CC(C)(C)OC(=O)Nc1ncn(CC(=O)O)n1.
What is the InChIKey of 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-triazol-1-yl]acetic acid?
The InChIKey is OQYXSUBHVIINOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-9(2,3)17-8(16)11-7-10-5-13(12-7)4-6(14)15/h5H,4H2,1-3H3,(H,14,15)(H,11,12,16).
What are the key properties of 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-triazol-1-yl]acetic acid?
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-triazol-1-yl]acetic acid has a molecular weight of 242.23 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-triazol-1-yl]acetic acid is sourced from PubChem (CID 129117447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).