1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid

C10H13F3N4O3 — CID 102642735

IUPAC1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCC(C)N(C)C(=O)Cn1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C10H13F3N4O3/c1-5(2)16(3)6(18)4-17-8(10(11,12)13)7(9(19)20)14-15-17/h5H,4H2,1-3H3,(H,19,20)
InChIKeyBBGGKDZLHNSLEW-UHFFFAOYSA-N
MW294.23 g/mol
LogP0.86
Rot. Bonds4

About 1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid

1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 102642735) has the molecular formula C10H13F3N4O3 and a molecular weight of 294.23 g/mol. Its IUPAC name is 1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID102642735
Molecular FormulaC10H13F3N4O3
Molecular Weight294.23 g/mol
Exact Mass294.09
IUPAC Name1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCC(C)N(C)C(=O)Cn1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C10H13F3N4O3/c1-5(2)16(3)6(18)4-17-8(10(11,12)13)7(9(19)20)14-15-17/h5H,4H2,1-3H3,(H,19,20)
InChIKeyBBGGKDZLHNSLEW-UHFFFAOYSA-N
XLogP0.86
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 102642735) is 1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid is CC(C)N(C)C(=O)Cn1nnc(C(=O)O)c1C(F)(F)F.
What is the InChIKey of 1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is BBGGKDZLHNSLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O3/c1-5(2)16(3)6(18)4-17-8(10(11,12)13)7(9(19)20)14-15-17/h5H,4H2,1-3H3,(H,19,20).
What are the key properties of 1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 294.23 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102642735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).