1-(1H-1,2,4-triazol-5-yl)-2-(trifluoromethyl)prop-2-en-1-one

C6H4F3N3O — CID 130564729

IUPAC1-(1H-1,2,4-triazol-5-yl)-2-(trifluoromethyl)prop-2-en-1-one
SMILESC=C(C(=O)c1ncn[nH]1)C(F)(F)F
InChIInChI=1S/C6H4F3N3O/c1-3(6(7,8)9)4(13)5-10-2-11-12-5/h2H,1H2,(H,10,11,12)
InChIKeyHYYCSLRPYBQTDS-UHFFFAOYSA-N
MW191.11 g/mol
LogP1.11
Rot. Bonds2

About 1-(1H-1,2,4-triazol-5-yl)-2-(trifluoromethyl)prop-2-en-1-one

1-(1H-1,2,4-triazol-5-yl)-2-(trifluoromethyl)prop-2-en-1-one (PubChem CID 130564729) has the molecular formula C6H4F3N3O and a molecular weight of 191.11 g/mol. Its IUPAC name is 1-(1H-1,2,4-triazol-5-yl)-2-(trifluoromethyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(1H-1,2,4-triazol-5-yl)-2-(trifluoromethyl)prop-2-en-1-one
PubChem CID130564729
Molecular FormulaC6H4F3N3O
Molecular Weight191.11 g/mol
Exact Mass191.03
IUPAC Name1-(1H-1,2,4-triazol-5-yl)-2-(trifluoromethyl)prop-2-en-1-one
SMILESC=C(C(=O)c1ncn[nH]1)C(F)(F)F
InChIInChI=1S/C6H4F3N3O/c1-3(6(7,8)9)4(13)5-10-2-11-12-5/h2H,1H2,(H,10,11,12)
InChIKeyHYYCSLRPYBQTDS-UHFFFAOYSA-N
XLogP1.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.11
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,2-difluoro-1-(1H-1,2,4-triazol-3-yl)ethan-1-one
CID 131296544
2,2,2-Trifluoro-1-(1h-1,2,4-triazol-3-yl)ethan-1-one
CID 62065047
4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-one
CID 65362584
1-(1H-1,2,4-triazol-5-yl)but-3-en-1-one
CID 65363219
1-(1h-1,2,4-Triazol-3-yl)prop-2-en-1-one
CID 65575270
3-methyl-1-(1H-1,2,4-triazol-5-yl)but-3-en-1-one
CID 79177579
2-methyl-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 79190813

Frequently Asked Questions

What is the IUPAC name of 1-(1H-1,2,4-triazol-5-yl)-2-(trifluoromethyl)prop-2-en-1-one?
The IUPAC name of 1-(1H-1,2,4-triazol-5-yl)-2-(trifluoromethyl)prop-2-en-1-one (CID 130564729) is 1-(1H-1,2,4-triazol-5-yl)-2-(trifluoromethyl)prop-2-en-1-one.
What is the SMILES notation for 1-(1H-1,2,4-triazol-5-yl)-2-(trifluoromethyl)prop-2-en-1-one?
The canonical SMILES for 1-(1H-1,2,4-triazol-5-yl)-2-(trifluoromethyl)prop-2-en-1-one is C=C(C(=O)c1ncn[nH]1)C(F)(F)F.
What is the InChIKey of 1-(1H-1,2,4-triazol-5-yl)-2-(trifluoromethyl)prop-2-en-1-one?
The InChIKey is HYYCSLRPYBQTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3N3O/c1-3(6(7,8)9)4(13)5-10-2-11-12-5/h2H,1H2,(H,10,11,12).
What are the key properties of 1-(1H-1,2,4-triazol-5-yl)-2-(trifluoromethyl)prop-2-en-1-one?
1-(1H-1,2,4-triazol-5-yl)-2-(trifluoromethyl)prop-2-en-1-one has a molecular weight of 191.11 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-1,2,4-triazol-5-yl)-2-(trifluoromethyl)prop-2-en-1-one is sourced from PubChem (CID 130564729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).