3-[5-oxo-3-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-6-yl]-N-prop-2-ynylpropanamide

C16H13F3N4O2 — CID 135872326

IUPAC3-[5-oxo-3-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-6-yl]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)CCc1nnc(-c2ccc(C(F)(F)F)cc2)[nH]c1=O
InChIInChI=1S/C16H13F3N4O2/c1-2-9-20-13(24)8-7-12-15(25)21-14(23-22-12)10-3-5-11(6-4-10)16(17,18)19/h1,3-6H,7-9H2,(H,20,24)(H,21,23,25)
InChIKeyMXCIXTQZFRXGTL-UHFFFAOYSA-N
MW350.30 g/mol
LogP1.53
Rot. Bonds5

About 3-[5-oxo-3-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-6-yl]-N-prop-2-ynylpropanamide

3-[5-oxo-3-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-6-yl]-N-prop-2-ynylpropanamide (PubChem CID 135872326) has the molecular formula C16H13F3N4O2 and a molecular weight of 350.30 g/mol. Its IUPAC name is 3-[5-oxo-3-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-6-yl]-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name3-[5-oxo-3-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-6-yl]-N-prop-2-ynylpropanamide
PubChem CID135872326
Molecular FormulaC16H13F3N4O2
Molecular Weight350.30 g/mol
Exact Mass350.10
IUPAC Name3-[5-oxo-3-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-6-yl]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)CCc1nnc(-c2ccc(C(F)(F)F)cc2)[nH]c1=O
InChIInChI=1S/C16H13F3N4O2/c1-2-9-20-13(24)8-7-12-15(25)21-14(23-22-12)10-3-5-11(6-4-10)16(17,18)19/h1,3-6H,7-9H2,(H,20,24)(H,21,23,25)
InChIKeyMXCIXTQZFRXGTL-UHFFFAOYSA-N
XLogP1.53
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-oxo-3-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-6-yl]-N-prop-2-ynylpropanamide?
The IUPAC name of 3-[5-oxo-3-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-6-yl]-N-prop-2-ynylpropanamide (CID 135872326) is 3-[5-oxo-3-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-6-yl]-N-prop-2-ynylpropanamide.
What is the SMILES notation for 3-[5-oxo-3-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-6-yl]-N-prop-2-ynylpropanamide?
The canonical SMILES for 3-[5-oxo-3-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-6-yl]-N-prop-2-ynylpropanamide is C#CCNC(=O)CCc1nnc(-c2ccc(C(F)(F)F)cc2)[nH]c1=O.
What is the InChIKey of 3-[5-oxo-3-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-6-yl]-N-prop-2-ynylpropanamide?
The InChIKey is MXCIXTQZFRXGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O2/c1-2-9-20-13(24)8-7-12-15(25)21-14(23-22-12)10-3-5-11(6-4-10)16(17,18)19/h1,3-6H,7-9H2,(H,20,24)(H,21,23,25).
What are the key properties of 3-[5-oxo-3-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-6-yl]-N-prop-2-ynylpropanamide?
3-[5-oxo-3-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-6-yl]-N-prop-2-ynylpropanamide has a molecular weight of 350.30 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-oxo-3-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-6-yl]-N-prop-2-ynylpropanamide is sourced from PubChem (CID 135872326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).