(Z)-3-amino-4-(3,4,6-trifluoro-6-methylcyclohexa-2,4-dien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-en-1-one

C17H17F6N5O — CID 162616311

IUPAC(Z)-3-amino-4-(3,4,6-trifluoro-6-methylcyclohexa-2,4-dien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-en-1-one
SMILESCC1(F)C=C(F)C(F)=CC1C/C(N)=C/C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C17H17F6N5O/c1-16(20)7-12(19)11(18)5-9(16)4-10(24)6-14(29)27-2-3-28-13(8-27)25-26-15(28)17(21,22)23/h5-7,9H,2-4,8,24H2,1H3/b10-6-
InChIKeyBTKWWKCOINRKQP-POHAHGRESA-N
MW421.35 g/mol
LogP2.94
Rot. Bonds3

About (Z)-3-amino-4-(3,4,6-trifluoro-6-methylcyclohexa-2,4-dien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-en-1-one

(Z)-3-amino-4-(3,4,6-trifluoro-6-methylcyclohexa-2,4-dien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-en-1-one (PubChem CID 162616311) has the molecular formula C17H17F6N5O and a molecular weight of 421.35 g/mol. Its IUPAC name is (Z)-3-amino-4-(3,4,6-trifluoro-6-methylcyclohexa-2,4-dien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-amino-4-(3,4,6-trifluoro-6-methylcyclohexa-2,4-dien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-en-1-one
PubChem CID162616311
Molecular FormulaC17H17F6N5O
Molecular Weight421.35 g/mol
Exact Mass421.13
IUPAC Name(Z)-3-amino-4-(3,4,6-trifluoro-6-methylcyclohexa-2,4-dien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-en-1-one
SMILESCC1(F)C=C(F)C(F)=CC1C/C(N)=C/C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C17H17F6N5O/c1-16(20)7-12(19)11(18)5-9(16)4-10(24)6-14(29)27-2-3-28-13(8-27)25-26-15(28)17(21,22)23/h5-7,9H,2-4,8,24H2,1H3/b10-6-
InChIKeyBTKWWKCOINRKQP-POHAHGRESA-N
XLogP2.94
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-4-(3,4,6-trifluoro-6-methylcyclohexa-2,4-dien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-en-1-one?
The IUPAC name of (Z)-3-amino-4-(3,4,6-trifluoro-6-methylcyclohexa-2,4-dien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-en-1-one (CID 162616311) is (Z)-3-amino-4-(3,4,6-trifluoro-6-methylcyclohexa-2,4-dien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-en-1-one.
What is the SMILES notation for (Z)-3-amino-4-(3,4,6-trifluoro-6-methylcyclohexa-2,4-dien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-en-1-one?
The canonical SMILES for (Z)-3-amino-4-(3,4,6-trifluoro-6-methylcyclohexa-2,4-dien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-en-1-one is CC1(F)C=C(F)C(F)=CC1C/C(N)=C/C(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of (Z)-3-amino-4-(3,4,6-trifluoro-6-methylcyclohexa-2,4-dien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-en-1-one?
The InChIKey is BTKWWKCOINRKQP-POHAHGRESA-N. The full InChI is InChI=1S/C17H17F6N5O/c1-16(20)7-12(19)11(18)5-9(16)4-10(24)6-14(29)27-2-3-28-13(8-27)25-26-15(28)17(21,22)23/h5-7,9H,2-4,8,24H2,1H3/b10-6-.
What are the key properties of (Z)-3-amino-4-(3,4,6-trifluoro-6-methylcyclohexa-2,4-dien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-en-1-one?
(Z)-3-amino-4-(3,4,6-trifluoro-6-methylcyclohexa-2,4-dien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-en-1-one has a molecular weight of 421.35 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-4-(3,4,6-trifluoro-6-methylcyclohexa-2,4-dien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]but-2-en-1-one is sourced from PubChem (CID 162616311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).