methyl 3-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate

C10H14F3N5O3 — CID 61107978

IUPACmethyl 3-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)Cn1cnc(N)n1
InChIInChI=1S/C10H14F3N5O3/c1-21-8(20)2-3-17(5-10(11,12)13)7(19)4-18-6-15-9(14)16-18/h6H,2-5H2,1H3,(H2,14,16)
InChIKeyACMPMOMRXKWNGG-UHFFFAOYSA-N
MW309.25 g/mol
LogP-0.19
Rot. Bonds6

About methyl 3-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate

methyl 3-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate (PubChem CID 61107978) has the molecular formula C10H14F3N5O3 and a molecular weight of 309.25 g/mol. Its IUPAC name is methyl 3-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate
PubChem CID61107978
Molecular FormulaC10H14F3N5O3
Molecular Weight309.25 g/mol
Exact Mass309.10
IUPAC Namemethyl 3-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)Cn1cnc(N)n1
InChIInChI=1S/C10H14F3N5O3/c1-21-8(20)2-3-17(5-10(11,12)13)7(19)4-18-6-15-9(14)16-18/h6H,2-5H2,1H3,(H2,14,16)
InChIKeyACMPMOMRXKWNGG-UHFFFAOYSA-N
XLogP-0.19
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.25
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate with MolForge

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Related Compounds

2-(3-amino-1,2,4-triazol-1-yl)-N-ethyl-N-(2,2,2-trifluoroethyl)acetamide
CID 55006974
2-(3-amino-1,2,4-triazol-1-yl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 55133784
2-(3-amino-1,2,4-triazol-1-yl)-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 61016208
2-(3-amino-1,2,4-triazol-1-yl)-N-propyl-N-(2,2,2-trifluoroethyl)acetamide
CID 61105293
2-(3-amino-1,2,4-triazol-1-yl)-N-butyl-N-(2,2,2-trifluoroethyl)acetamide
CID 61107527
2-(3-amino-1,2,4-triazol-1-yl)-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 61109249
2-(3-amino-1,2,4-triazol-1-yl)-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 61110227
2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 61110235
2-(3-amino-1,2,4-triazol-1-yl)-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 61110767
2-(3-amino-1,2,4-triazol-1-yl)-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]acetamide
CID 61110787
2-(3-amino-1,2,4-triazol-1-yl)-N-methyl-N-(3,3,3-trifluoropropyl)acetamide
CID 65535528
2-[2-(1,2,4-Triazol-1-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258376

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate?
The IUPAC name of methyl 3-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate (CID 61107978) is methyl 3-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate?
The canonical SMILES for methyl 3-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate is COC(=O)CCN(CC(F)(F)F)C(=O)Cn1cnc(N)n1.
What is the InChIKey of methyl 3-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate?
The InChIKey is ACMPMOMRXKWNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N5O3/c1-21-8(20)2-3-17(5-10(11,12)13)7(19)4-18-6-15-9(14)16-18/h6H,2-5H2,1H3,(H2,14,16).
What are the key properties of methyl 3-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate?
methyl 3-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate has a molecular weight of 309.25 g/mol, XLogP of -0.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate is sourced from PubChem (CID 61107978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).