2-[(E)-but-1-enyl]-6-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-1,3-diazinan-4-one

C19H21F4N5O — CID 146676771

IUPAC2-[(E)-but-1-enyl]-6-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-1,3-diazinan-4-one
SMILESCC/C=C/C1NC(=O)CC(c2cn(C(C)c3ccc(C(F)(F)F)cc3F)nn2)N1
InChIInChI=1S/C19H21F4N5O/c1-3-4-5-17-24-15(9-18(29)25-17)16-10-28(27-26-16)11(2)13-7-6-12(8-14(13)20)19(21,22)23/h4-8,10-11,15,17,24H,3,9H2,1-2H3,(H,25,29)/b5-4+
InChIKeyJHLDZZDRIWGSRV-SNAWJCMRSA-N
MW411.40 g/mol
LogP3.49
Rot. Bonds5

About 2-[(E)-but-1-enyl]-6-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-1,3-diazinan-4-one

2-[(E)-but-1-enyl]-6-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-1,3-diazinan-4-one (PubChem CID 146676771) has the molecular formula C19H21F4N5O and a molecular weight of 411.40 g/mol. Its IUPAC name is 2-[(E)-but-1-enyl]-6-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-1,3-diazinan-4-one.

Molecular Properties

Compound Name2-[(E)-but-1-enyl]-6-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-1,3-diazinan-4-one
PubChem CID146676771
Molecular FormulaC19H21F4N5O
Molecular Weight411.40 g/mol
Exact Mass411.17
IUPAC Name2-[(E)-but-1-enyl]-6-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-1,3-diazinan-4-one
SMILESCC/C=C/C1NC(=O)CC(c2cn(C(C)c3ccc(C(F)(F)F)cc3F)nn2)N1
InChIInChI=1S/C19H21F4N5O/c1-3-4-5-17-24-15(9-18(29)25-17)16-10-28(27-26-16)11(2)13-7-6-12(8-14(13)20)19(21,22)23/h4-8,10-11,15,17,24H,3,9H2,1-2H3,(H,25,29)/b5-4+
InChIKeyJHLDZZDRIWGSRV-SNAWJCMRSA-N
XLogP3.49
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-but-1-enyl]-6-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-1,3-diazinan-4-one?
The IUPAC name of 2-[(E)-but-1-enyl]-6-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-1,3-diazinan-4-one (CID 146676771) is 2-[(E)-but-1-enyl]-6-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-1,3-diazinan-4-one.
What is the SMILES notation for 2-[(E)-but-1-enyl]-6-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-1,3-diazinan-4-one?
The canonical SMILES for 2-[(E)-but-1-enyl]-6-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-1,3-diazinan-4-one is CC/C=C/C1NC(=O)CC(c2cn(C(C)c3ccc(C(F)(F)F)cc3F)nn2)N1.
What is the InChIKey of 2-[(E)-but-1-enyl]-6-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-1,3-diazinan-4-one?
The InChIKey is JHLDZZDRIWGSRV-SNAWJCMRSA-N. The full InChI is InChI=1S/C19H21F4N5O/c1-3-4-5-17-24-15(9-18(29)25-17)16-10-28(27-26-16)11(2)13-7-6-12(8-14(13)20)19(21,22)23/h4-8,10-11,15,17,24H,3,9H2,1-2H3,(H,25,29)/b5-4+.
What are the key properties of 2-[(E)-but-1-enyl]-6-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-1,3-diazinan-4-one?
2-[(E)-but-1-enyl]-6-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-1,3-diazinan-4-one has a molecular weight of 411.40 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-1-enyl]-6-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-1,3-diazinan-4-one is sourced from PubChem (CID 146676771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).