4-(2,4,5-trifluorocyclohexa-1,5-dien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,3-dione

C16H14F6N4O2 — CID 147935964

IUPAC4-(2,4,5-trifluorocyclohexa-1,5-dien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,3-dione
SMILESO=C(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)CC1=C(F)CC(F)C(F)=C1
InChIInChI=1S/C16H14F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,12H,1-3,5-7H2
InChIKeyIKUMTZNOPLVKKN-UHFFFAOYSA-N
MW408.30 g/mol
LogP2.81
Rot. Bonds4

About 4-(2,4,5-trifluorocyclohexa-1,5-dien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,3-dione

4-(2,4,5-trifluorocyclohexa-1,5-dien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,3-dione (PubChem CID 147935964) has the molecular formula C16H14F6N4O2 and a molecular weight of 408.30 g/mol. Its IUPAC name is 4-(2,4,5-trifluorocyclohexa-1,5-dien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,3-dione.

Molecular Properties

Compound Name4-(2,4,5-trifluorocyclohexa-1,5-dien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,3-dione
PubChem CID147935964
Molecular FormulaC16H14F6N4O2
Molecular Weight408.30 g/mol
Exact Mass408.10
IUPAC Name4-(2,4,5-trifluorocyclohexa-1,5-dien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,3-dione
SMILESO=C(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)CC1=C(F)CC(F)C(F)=C1
InChIInChI=1S/C16H14F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,12H,1-3,5-7H2
InChIKeyIKUMTZNOPLVKKN-UHFFFAOYSA-N
XLogP2.81
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4,5-trifluorocyclohexa-1,5-dien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,3-dione?
The IUPAC name of 4-(2,4,5-trifluorocyclohexa-1,5-dien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,3-dione (CID 147935964) is 4-(2,4,5-trifluorocyclohexa-1,5-dien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,3-dione.
What is the SMILES notation for 4-(2,4,5-trifluorocyclohexa-1,5-dien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,3-dione?
The canonical SMILES for 4-(2,4,5-trifluorocyclohexa-1,5-dien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,3-dione is O=C(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)CC1=C(F)CC(F)C(F)=C1.
What is the InChIKey of 4-(2,4,5-trifluorocyclohexa-1,5-dien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,3-dione?
The InChIKey is IKUMTZNOPLVKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,12H,1-3,5-7H2.
What are the key properties of 4-(2,4,5-trifluorocyclohexa-1,5-dien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,3-dione?
4-(2,4,5-trifluorocyclohexa-1,5-dien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,3-dione has a molecular weight of 408.30 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4,5-trifluorocyclohexa-1,5-dien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,3-dione is sourced from PubChem (CID 147935964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).