(4,4,4-trifluoro-3-oxobutyl) 5-(aminomethyl)-1H-1,2,4-triazole-3-carboxylate

C8H9F3N4O3 — CID 67458443

IUPAC(4,4,4-trifluoro-3-oxobutyl) 5-(aminomethyl)-1H-1,2,4-triazole-3-carboxylate
SMILESNCc1nc(C(=O)OCCC(=O)C(F)(F)F)n[nH]1
InChIInChI=1S/C8H9F3N4O3/c9-8(10,11)4(16)1-2-18-7(17)6-13-5(3-12)14-15-6/h1-3,12H2,(H,13,14,15)
InChIKeyDJSBAQNNUZFCIH-UHFFFAOYSA-N
MW266.18 g/mol
LogP-0.06
Rot. Bonds5

About (4,4,4-trifluoro-3-oxobutyl) 5-(aminomethyl)-1H-1,2,4-triazole-3-carboxylate

(4,4,4-trifluoro-3-oxobutyl) 5-(aminomethyl)-1H-1,2,4-triazole-3-carboxylate (PubChem CID 67458443) has the molecular formula C8H9F3N4O3 and a molecular weight of 266.18 g/mol. Its IUPAC name is (4,4,4-trifluoro-3-oxobutyl) 5-(aminomethyl)-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Name(4,4,4-trifluoro-3-oxobutyl) 5-(aminomethyl)-1H-1,2,4-triazole-3-carboxylate
PubChem CID67458443
Molecular FormulaC8H9F3N4O3
Molecular Weight266.18 g/mol
Exact Mass266.06
IUPAC Name(4,4,4-trifluoro-3-oxobutyl) 5-(aminomethyl)-1H-1,2,4-triazole-3-carboxylate
SMILESNCc1nc(C(=O)OCCC(=O)C(F)(F)F)n[nH]1
InChIInChI=1S/C8H9F3N4O3/c9-8(10,11)4(16)1-2-18-7(17)6-13-5(3-12)14-15-6/h1-3,12H2,(H,13,14,15)
InChIKeyDJSBAQNNUZFCIH-UHFFFAOYSA-N
XLogP-0.06
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.18
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4,4,4-trifluoro-3-oxobutyl) 5-(aminomethyl)-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of (4,4,4-trifluoro-3-oxobutyl) 5-(aminomethyl)-1H-1,2,4-triazole-3-carboxylate (CID 67458443) is (4,4,4-trifluoro-3-oxobutyl) 5-(aminomethyl)-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for (4,4,4-trifluoro-3-oxobutyl) 5-(aminomethyl)-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for (4,4,4-trifluoro-3-oxobutyl) 5-(aminomethyl)-1H-1,2,4-triazole-3-carboxylate is NCc1nc(C(=O)OCCC(=O)C(F)(F)F)n[nH]1.
What is the InChIKey of (4,4,4-trifluoro-3-oxobutyl) 5-(aminomethyl)-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is DJSBAQNNUZFCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4O3/c9-8(10,11)4(16)1-2-18-7(17)6-13-5(3-12)14-15-6/h1-3,12H2,(H,13,14,15).
What are the key properties of (4,4,4-trifluoro-3-oxobutyl) 5-(aminomethyl)-1H-1,2,4-triazole-3-carboxylate?
(4,4,4-trifluoro-3-oxobutyl) 5-(aminomethyl)-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 266.18 g/mol, XLogP of -0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,4-trifluoro-3-oxobutyl) 5-(aminomethyl)-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 67458443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).