3,3,3-trifluoro-N-(1H-1,2,4-triazol-5-yl)-2-(trifluoromethyl)propanamide

C6H4F6N4O — CID 30448738

IUPAC3,3,3-trifluoro-N-(1H-1,2,4-triazol-5-yl)-2-(trifluoromethyl)propanamide
SMILESO=C(Nc1ncn[nH]1)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H4F6N4O/c7-5(8,9)2(6(10,11)12)3(17)15-4-13-1-14-16-4/h1-2H,(H2,13,14,15,16,17)
InChIKeyOOYVOYAWBDJDKO-UHFFFAOYSA-N
MW262.11 g/mol
LogP1.48
Rot. Bonds2

About 3,3,3-trifluoro-N-(1H-1,2,4-triazol-5-yl)-2-(trifluoromethyl)propanamide

3,3,3-trifluoro-N-(1H-1,2,4-triazol-5-yl)-2-(trifluoromethyl)propanamide (PubChem CID 30448738) has the molecular formula C6H4F6N4O and a molecular weight of 262.11 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-(1H-1,2,4-triazol-5-yl)-2-(trifluoromethyl)propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-(1H-1,2,4-triazol-5-yl)-2-(trifluoromethyl)propanamide
PubChem CID30448738
Molecular FormulaC6H4F6N4O
Molecular Weight262.11 g/mol
Exact Mass262.03
IUPAC Name3,3,3-trifluoro-N-(1H-1,2,4-triazol-5-yl)-2-(trifluoromethyl)propanamide
SMILESO=C(Nc1ncn[nH]1)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H4F6N4O/c7-5(8,9)2(6(10,11)12)3(17)15-4-13-1-14-16-4/h1-2H,(H2,13,14,15,16,17)
InChIKeyOOYVOYAWBDJDKO-UHFFFAOYSA-N
XLogP1.48
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.11
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-1H-1,2,4-Triazol-5-ylacetamide
CID 266439
2,2,3,3-tetrafluoro-N-(1H-1,2,4-triazol-5-yl)propanamide
CID 3094068
N-(1H-1,2,4-triazol-3-yl)-2,2-bis(trifluoromethyl)butanamide
CID 658670
2,2,3,3,4,4,4-Heptafluoro-N-(1H-1,2,4-triazol-5-yl)butanamide
CID 1915836
1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(1H-1,2,4-triazol-3-yl)urea
CID 1924000
2,2,2-trifluoro-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 267660
N-(4H-1,2,4-triazol-3-yl)cyclopropanecarboxamide
CID 53015133
N-(1H-1,2,4-triazol-5-yl)-2-(trifluoromethylsulfanyl)propanamide
CID 45884234
3,3-difluoro-2,2-dimethyl-N-(1H-1,2,4-triazol-5-yl)propanamide
CID 132970373
2-methyl-N-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propanamide
CID 166528986
N-(1h-1,2,4-triazol-5-yl)cyano-acetamide
CID 82667977
2,2,3,3,4,4,5,5-octafluoro-N-(1H-1,2,4-triazol-5-yl)pentanamide
CID 4065409

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-(1H-1,2,4-triazol-5-yl)-2-(trifluoromethyl)propanamide?
The IUPAC name of 3,3,3-trifluoro-N-(1H-1,2,4-triazol-5-yl)-2-(trifluoromethyl)propanamide (CID 30448738) is 3,3,3-trifluoro-N-(1H-1,2,4-triazol-5-yl)-2-(trifluoromethyl)propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-(1H-1,2,4-triazol-5-yl)-2-(trifluoromethyl)propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-(1H-1,2,4-triazol-5-yl)-2-(trifluoromethyl)propanamide is O=C(Nc1ncn[nH]1)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N-(1H-1,2,4-triazol-5-yl)-2-(trifluoromethyl)propanamide?
The InChIKey is OOYVOYAWBDJDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F6N4O/c7-5(8,9)2(6(10,11)12)3(17)15-4-13-1-14-16-4/h1-2H,(H2,13,14,15,16,17).
What are the key properties of 3,3,3-trifluoro-N-(1H-1,2,4-triazol-5-yl)-2-(trifluoromethyl)propanamide?
3,3,3-trifluoro-N-(1H-1,2,4-triazol-5-yl)-2-(trifluoromethyl)propanamide has a molecular weight of 262.11 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-(1H-1,2,4-triazol-5-yl)-2-(trifluoromethyl)propanamide is sourced from PubChem (CID 30448738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).