2-amino-3,3,3-trifluoro-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide

C8H12F3N5O — CID 79812138

IUPAC2-amino-3,3,3-trifluoro-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
SMILESCN(Cc1ncn[nH]1)C(=O)C(C)(N)C(F)(F)F
InChIInChI=1S/C8H12F3N5O/c1-7(12,8(9,10)11)6(17)16(2)3-5-13-4-14-15-5/h4H,3,12H2,1-2H3,(H,13,14,15)
InChIKeyYXUMNVQSZQZYCY-UHFFFAOYSA-N
MW251.21 g/mol
LogP0.04
Rot. Bonds3

About 2-amino-3,3,3-trifluoro-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide

2-amino-3,3,3-trifluoro-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide (PubChem CID 79812138) has the molecular formula C8H12F3N5O and a molecular weight of 251.21 g/mol. Its IUPAC name is 2-amino-3,3,3-trifluoro-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide.

Molecular Properties

Compound Name2-amino-3,3,3-trifluoro-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
PubChem CID79812138
Molecular FormulaC8H12F3N5O
Molecular Weight251.21 g/mol
Exact Mass251.10
IUPAC Name2-amino-3,3,3-trifluoro-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
SMILESCN(Cc1ncn[nH]1)C(=O)C(C)(N)C(F)(F)F
InChIInChI=1S/C8H12F3N5O/c1-7(12,8(9,10)11)6(17)16(2)3-5-13-4-14-15-5/h4H,3,12H2,1-2H3,(H,13,14,15)
InChIKeyYXUMNVQSZQZYCY-UHFFFAOYSA-N
XLogP0.04
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-amino-3,3,3-trifluoro-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide with MolForge

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Related Compounds

1-(4H-1,2,4-triazol-3-ylmethyl)-4-(4,4,4-trifluorobutanoyl)piperazine
CID 86286750
(3S)-1-tert-butyl-3-[methyl(1H-1,2,4-triazol-5-ylmethyl)amino]pyrrolidin-2-one
CID 164638207
2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 55038292
3,3,3-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 60982689
2,2,2-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 61000107
3-amino-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide
CID 62792821
2,2,2-trifluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide
CID 64510249
3,3,3-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 64510849
N-methyl-5-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 64511280
3,3,3-trifluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]propanamide
CID 64511374
N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 64511451
2,2,2-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 64511478

Frequently Asked Questions

What is the IUPAC name of 2-amino-3,3,3-trifluoro-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide?
The IUPAC name of 2-amino-3,3,3-trifluoro-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide (CID 79812138) is 2-amino-3,3,3-trifluoro-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide.
What is the SMILES notation for 2-amino-3,3,3-trifluoro-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide?
The canonical SMILES for 2-amino-3,3,3-trifluoro-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide is CN(Cc1ncn[nH]1)C(=O)C(C)(N)C(F)(F)F.
What is the InChIKey of 2-amino-3,3,3-trifluoro-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide?
The InChIKey is YXUMNVQSZQZYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N5O/c1-7(12,8(9,10)11)6(17)16(2)3-5-13-4-14-15-5/h4H,3,12H2,1-2H3,(H,13,14,15).
What are the key properties of 2-amino-3,3,3-trifluoro-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide?
2-amino-3,3,3-trifluoro-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide has a molecular weight of 251.21 g/mol, XLogP of 0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,3,3-trifluoro-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide is sourced from PubChem (CID 79812138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).