(Z)-3-amino-4-(2,4,5-trifluorocyclohexa-1,3-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

C16H15F6N5O — CID 162546773

IUPAC(Z)-3-amino-4-(2,4,5-trifluorocyclohexa-1,3-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
SMILESN/C(=C\C(=O)N1CCn2c(nnc2C(F)(F)F)C1)CC1=C(F)C=C(F)C(F)C1
InChIInChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h5-6,11H,1-4,7,23H2/b9-5-
InChIKeySYTLPZWKIFFXBJ-UITAMQMPSA-N
MW407.32 g/mol
LogP2.69
Rot. Bonds3

About (Z)-3-amino-4-(2,4,5-trifluorocyclohexa-1,3-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-(2,4,5-trifluorocyclohexa-1,3-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 162546773) has the molecular formula C16H15F6N5O and a molecular weight of 407.32 g/mol. Its IUPAC name is (Z)-3-amino-4-(2,4,5-trifluorocyclohexa-1,3-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-(2,4,5-trifluorocyclohexa-1,3-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 CID162546773
Molecular FormulaC16H15F6N5O
Molecular Weight407.32 g/mol
Exact Mass407.12
IUPAC Name(Z)-3-amino-4-(2,4,5-trifluorocyclohexa-1,3-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
SMILESN/C(=C\C(=O)N1CCn2c(nnc2C(F)(F)F)C1)CC1=C(F)C=C(F)C(F)C1
InChIInChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h5-6,11H,1-4,7,23H2/b9-5-
InChIKeySYTLPZWKIFFXBJ-UITAMQMPSA-N
XLogP2.69
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.32
LogP ≤ 52.69
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-(2,4,5-trifluorocyclohexa-1,3-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-(2,4,5-trifluorocyclohexa-1,3-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 162546773) is (Z)-3-amino-4-(2,4,5-trifluorocyclohexa-1,3-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-(2,4,5-trifluorocyclohexa-1,3-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-(2,4,5-trifluorocyclohexa-1,3-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 N/C(=C\C(=O)N1CCn2c(nnc2C(F)(F)F)C1)CC1=C(F)C=C(F)C(F)C1.
What is the InChIKey of (Z)-3-amino-4-(2,4,5-trifluorocyclohexa-1,3-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 SYTLPZWKIFFXBJ-UITAMQMPSA-N. The full InChI is InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h5-6,11H,1-4,7,23H2/b9-5-.
What are the key properties of (Z)-3-amino-4-(2,4,5-trifluorocyclohexa-1,3-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-(2,4,5-trifluorocyclohexa-1,3-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 407.32 g/mol, XLogP of 2.69, 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-(2,4,5-trifluorocyclohexa-1,3-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 162546773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).