3-amino-1-[1-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]-4-(2,4,5-trifluorocyclohexa-1,3-dien-1-yl)butan-1-one

C17H20F6N5O+ — CID 123859011

IUPAC3-amino-1-[1-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]-4-(2,4,5-trifluorocyclohexa-1,3-dien-1-yl)butan-1-one
SMILESCn1nc(C(F)(F)F)[n+]2c1CN(C(=O)CC(N)CC1=C(F)C=C(F)C(F)C1)CC2
InChIInChI=1S/C17H20F6N5O/c1-26-14-8-27(2-3-28(14)16(25-26)17(21,22)23)15(29)6-10(24)4-9-5-12(19)13(20)7-11(9)18/h7,10,12H,2-6,8,24H2,1H3/q+1
InChIKeyAKTLWUFJHZUHGU-UHFFFAOYSA-N
MW424.37 g/mol
LogP1.99
Rot. Bonds4

About 3-amino-1-[1-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]-4-(2,4,5-trifluorocyclohexa-1,3-dien-1-yl)butan-1-one

3-amino-1-[1-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]-4-(2,4,5-trifluorocyclohexa-1,3-dien-1-yl)butan-1-one (PubChem CID 123859011) has the molecular formula C17H20F6N5O+ and a molecular weight of 424.37 g/mol. Its IUPAC name is 3-amino-1-[1-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]-4-(2,4,5-trifluorocyclohexa-1,3-dien-1-yl)butan-1-one.

Molecular Properties

Compound Name3-amino-1-[1-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]-4-(2,4,5-trifluorocyclohexa-1,3-dien-1-yl)butan-1-one
PubChem CID123859011
Molecular FormulaC17H20F6N5O+
Molecular Weight424.37 g/mol
Exact Mass424.16
IUPAC Name3-amino-1-[1-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]-4-(2,4,5-trifluorocyclohexa-1,3-dien-1-yl)butan-1-one
SMILESCn1nc(C(F)(F)F)[n+]2c1CN(C(=O)CC(N)CC1=C(F)C=C(F)C(F)C1)CC2
InChIInChI=1S/C17H20F6N5O/c1-26-14-8-27(2-3-28(14)16(25-26)17(21,22)23)15(29)6-10(24)4-9-5-12(19)13(20)7-11(9)18/h7,10,12H,2-6,8,24H2,1H3/q+1
InChIKeyAKTLWUFJHZUHGU-UHFFFAOYSA-N
XLogP1.99
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.37
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[1-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]-4-(2,4,5-trifluorocyclohexa-1,3-dien-1-yl)butan-1-one?
The IUPAC name of 3-amino-1-[1-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]-4-(2,4,5-trifluorocyclohexa-1,3-dien-1-yl)butan-1-one (CID 123859011) is 3-amino-1-[1-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]-4-(2,4,5-trifluorocyclohexa-1,3-dien-1-yl)butan-1-one.
What is the SMILES notation for 3-amino-1-[1-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]-4-(2,4,5-trifluorocyclohexa-1,3-dien-1-yl)butan-1-one?
The canonical SMILES for 3-amino-1-[1-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]-4-(2,4,5-trifluorocyclohexa-1,3-dien-1-yl)butan-1-one is Cn1nc(C(F)(F)F)[n+]2c1CN(C(=O)CC(N)CC1=C(F)C=C(F)C(F)C1)CC2.
What is the InChIKey of 3-amino-1-[1-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]-4-(2,4,5-trifluorocyclohexa-1,3-dien-1-yl)butan-1-one?
The InChIKey is AKTLWUFJHZUHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F6N5O/c1-26-14-8-27(2-3-28(14)16(25-26)17(21,22)23)15(29)6-10(24)4-9-5-12(19)13(20)7-11(9)18/h7,10,12H,2-6,8,24H2,1H3/q+1.
What are the key properties of 3-amino-1-[1-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]-4-(2,4,5-trifluorocyclohexa-1,3-dien-1-yl)butan-1-one?
3-amino-1-[1-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]-4-(2,4,5-trifluorocyclohexa-1,3-dien-1-yl)butan-1-one has a molecular weight of 424.37 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[1-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]-4-(2,4,5-trifluorocyclohexa-1,3-dien-1-yl)butan-1-one is sourced from PubChem (CID 123859011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).