N-ethyl-7-fluoro-N-[3-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-2-methyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C24H22F5N5 — CID 156800493

IUPACN-ethyl-7-fluoro-N-[3-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-2-methyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCCN(C1=NC2=NN(C)CN2c2ccc(F)cc21)c1cc(F)cc(C#CC(C)(C)C(F)(F)F)c1
InChIInChI=1S/C24H22F5N5/c1-5-33(18-11-15(10-17(26)12-18)8-9-23(2,3)24(27,28)29)21-19-13-16(25)6-7-20(19)34-14-32(4)31-22(34)30-21/h6-7,10-13H,5,14H2,1-4H3
InChIKeyJNDUJUVKCMTHNI-UHFFFAOYSA-N
MW475.47 g/mol
LogP5.17
Rot. Bonds2

About N-ethyl-7-fluoro-N-[3-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-2-methyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

N-ethyl-7-fluoro-N-[3-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-2-methyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156800493) has the molecular formula C24H22F5N5 and a molecular weight of 475.47 g/mol. Its IUPAC name is N-ethyl-7-fluoro-N-[3-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-2-methyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound NameN-ethyl-7-fluoro-N-[3-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-2-methyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156800493
Molecular FormulaC24H22F5N5
Molecular Weight475.47 g/mol
Exact Mass475.18
IUPAC NameN-ethyl-7-fluoro-N-[3-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-2-methyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCCN(C1=NC2=NN(C)CN2c2ccc(F)cc21)c1cc(F)cc(C#CC(C)(C)C(F)(F)F)c1
InChIInChI=1S/C24H22F5N5/c1-5-33(18-11-15(10-17(26)12-18)8-9-23(2,3)24(27,28)29)21-19-13-16(25)6-7-20(19)34-14-32(4)31-22(34)30-21/h6-7,10-13H,5,14H2,1-4H3
InChIKeyJNDUJUVKCMTHNI-UHFFFAOYSA-N
XLogP5.17
TPSA34.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.47
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-7-fluoro-N-[3-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-2-methyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of N-ethyl-7-fluoro-N-[3-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-2-methyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156800493) is N-ethyl-7-fluoro-N-[3-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-2-methyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for N-ethyl-7-fluoro-N-[3-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-2-methyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for N-ethyl-7-fluoro-N-[3-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-2-methyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CCN(C1=NC2=NN(C)CN2c2ccc(F)cc21)c1cc(F)cc(C#CC(C)(C)C(F)(F)F)c1.
What is the InChIKey of N-ethyl-7-fluoro-N-[3-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-2-methyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is JNDUJUVKCMTHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F5N5/c1-5-33(18-11-15(10-17(26)12-18)8-9-23(2,3)24(27,28)29)21-19-13-16(25)6-7-20(19)34-14-32(4)31-22(34)30-21/h6-7,10-13H,5,14H2,1-4H3.
What are the key properties of N-ethyl-7-fluoro-N-[3-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-2-methyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
N-ethyl-7-fluoro-N-[3-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-2-methyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 475.47 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-7-fluoro-N-[3-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-2-methyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156800493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).