methyl 3-[(3-amino-1H-1,2,4-triazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate

C9H12F3N5O3 — CID 62794356

IUPACmethyl 3-[(3-amino-1H-1,2,4-triazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)c1nc(N)n[nH]1
InChIInChI=1S/C9H12F3N5O3/c1-20-5(18)2-3-17(4-9(10,11)12)7(19)6-14-8(13)16-15-6/h2-4H2,1H3,(H3,13,14,15,16)
InChIKeyRYLIDCACZQKVKQ-UHFFFAOYSA-N
MW295.22 g/mol
LogP-0.05
Rot. Bonds5

About methyl 3-[(3-amino-1H-1,2,4-triazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate

methyl 3-[(3-amino-1H-1,2,4-triazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate (PubChem CID 62794356) has the molecular formula C9H12F3N5O3 and a molecular weight of 295.22 g/mol. Its IUPAC name is methyl 3-[(3-amino-1H-1,2,4-triazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-amino-1H-1,2,4-triazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate
PubChem CID62794356
Molecular FormulaC9H12F3N5O3
Molecular Weight295.22 g/mol
Exact Mass295.09
IUPAC Namemethyl 3-[(3-amino-1H-1,2,4-triazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)c1nc(N)n[nH]1
InChIInChI=1S/C9H12F3N5O3/c1-20-5(18)2-3-17(4-9(10,11)12)7(19)6-14-8(13)16-15-6/h2-4H2,1H3,(H3,13,14,15,16)
InChIKeyRYLIDCACZQKVKQ-UHFFFAOYSA-N
XLogP-0.05
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-amino-1H-1,2,4-triazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate?
The IUPAC name of methyl 3-[(3-amino-1H-1,2,4-triazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate (CID 62794356) is methyl 3-[(3-amino-1H-1,2,4-triazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(3-amino-1H-1,2,4-triazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate?
The canonical SMILES for methyl 3-[(3-amino-1H-1,2,4-triazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate is COC(=O)CCN(CC(F)(F)F)C(=O)c1nc(N)n[nH]1.
What is the InChIKey of methyl 3-[(3-amino-1H-1,2,4-triazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate?
The InChIKey is RYLIDCACZQKVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N5O3/c1-20-5(18)2-3-17(4-9(10,11)12)7(19)6-14-8(13)16-15-6/h2-4H2,1H3,(H3,13,14,15,16).
What are the key properties of methyl 3-[(3-amino-1H-1,2,4-triazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate?
methyl 3-[(3-amino-1H-1,2,4-triazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate has a molecular weight of 295.22 g/mol, XLogP of -0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-amino-1H-1,2,4-triazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate is sourced from PubChem (CID 62794356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).