1-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid

C10H13F3N4O4 — CID 102642680

IUPAC1-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCOCC(C)NC(=O)Cn1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C10H13F3N4O4/c1-5(4-21-2)14-6(18)3-17-8(10(11,12)13)7(9(19)20)15-16-17/h5H,3-4H2,1-2H3,(H,14,18)(H,19,20)
InChIKeyLQSIQXGREIGHCC-UHFFFAOYSA-N
MW310.23 g/mol
LogP0.15
Rot. Bonds6

About 1-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid

1-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 102642680) has the molecular formula C10H13F3N4O4 and a molecular weight of 310.23 g/mol. Its IUPAC name is 1-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID102642680
Molecular FormulaC10H13F3N4O4
Molecular Weight310.23 g/mol
Exact Mass310.09
IUPAC Name1-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCOCC(C)NC(=O)Cn1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C10H13F3N4O4/c1-5(4-21-2)14-6(18)3-17-8(10(11,12)13)7(9(19)20)15-16-17/h5H,3-4H2,1-2H3,(H,14,18)(H,19,20)
InChIKeyLQSIQXGREIGHCC-UHFFFAOYSA-N
XLogP0.15
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 102642680) is 1-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid is COCC(C)NC(=O)Cn1nnc(C(=O)O)c1C(F)(F)F.
What is the InChIKey of 1-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is LQSIQXGREIGHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O4/c1-5(4-21-2)14-6(18)3-17-8(10(11,12)13)7(9(19)20)15-16-17/h5H,3-4H2,1-2H3,(H,14,18)(H,19,20).
What are the key properties of 1-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 310.23 g/mol, XLogP of 0.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102642680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).