N-[(E)-but-2-en-2-yl]-N-(2,2-difluoroethyl)-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C16H15F4N5 — CID 166548959

IUPACN-[(E)-but-2-en-2-yl]-N-(2,2-difluoroethyl)-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESC/C=C(\C)N(CC(F)F)c1nc2nnc(C)n2c2ccc(F)c(F)c12
InChIInChI=1S/C16H15F4N5/c1-4-8(2)24(7-12(18)19)15-13-11(6-5-10(17)14(13)20)25-9(3)22-23-16(25)21-15/h4-6,12H,7H2,1-3H3/b8-4+
InChIKeyAROOUSCWWSZTBF-XBXARRHUSA-N
MW353.32 g/mol
LogP3.86
Rot. Bonds4

About N-[(E)-but-2-en-2-yl]-N-(2,2-difluoroethyl)-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

N-[(E)-but-2-en-2-yl]-N-(2,2-difluoroethyl)-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 166548959) has the molecular formula C16H15F4N5 and a molecular weight of 353.32 g/mol. Its IUPAC name is N-[(E)-but-2-en-2-yl]-N-(2,2-difluoroethyl)-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound NameN-[(E)-but-2-en-2-yl]-N-(2,2-difluoroethyl)-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID166548959
Molecular FormulaC16H15F4N5
Molecular Weight353.32 g/mol
Exact Mass353.13
IUPAC NameN-[(E)-but-2-en-2-yl]-N-(2,2-difluoroethyl)-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESC/C=C(\C)N(CC(F)F)c1nc2nnc(C)n2c2ccc(F)c(F)c12
InChIInChI=1S/C16H15F4N5/c1-4-8(2)24(7-12(18)19)15-13-11(6-5-10(17)14(13)20)25-9(3)22-23-16(25)21-15/h4-6,12H,7H2,1-3H3/b8-4+
InChIKeyAROOUSCWWSZTBF-XBXARRHUSA-N
XLogP3.86
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.32
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[(E)-but-2-en-2-yl]-N-(2,2-difluoroethyl)-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine with MolForge

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Related Compounds

3-methyl-1-phenyl-4,6-bis(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridine
CID 555240
2-Phenyl-4-(1,2,4-Triazol-4-Yl)quinazoline
CID 17436861
5-Methyl-[1,2,4]triazolo[4,3-a]quinoline
CID 266106
5-Methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-ylamine
CID 607943
1-Methyl-2,3-dihydroimidazo[1,2-c]quinazolin-1-ium iodide
CID 663354
3,6-Dimethyl-1-phenyl-4-(trifluoromethyl)-1H-pyrazolo(3,4-B)pyridine
CID 882736
s-Triazolo[4,3-a]quinoline
CID 67477
N,3-dimethyl-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine
CID 16023100
N-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]quinolin-2-amine
CID 138857395
5-Propyl[1,2,4]triazolo[1,5-c]quinazolin-2-amine
CID 893376
2,2,2-trifluoro-N-(5-methyl[1,2,4]triazolo[1,5-c]quinazolin-2-yl)acetamide
CID 1089199
2-(4-Fluorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine
CID 804443

Frequently Asked Questions

What is the IUPAC name of N-[(E)-but-2-en-2-yl]-N-(2,2-difluoroethyl)-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of N-[(E)-but-2-en-2-yl]-N-(2,2-difluoroethyl)-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 166548959) is N-[(E)-but-2-en-2-yl]-N-(2,2-difluoroethyl)-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for N-[(E)-but-2-en-2-yl]-N-(2,2-difluoroethyl)-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for N-[(E)-but-2-en-2-yl]-N-(2,2-difluoroethyl)-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is C/C=C(\C)N(CC(F)F)c1nc2nnc(C)n2c2ccc(F)c(F)c12.
What is the InChIKey of N-[(E)-but-2-en-2-yl]-N-(2,2-difluoroethyl)-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is AROOUSCWWSZTBF-XBXARRHUSA-N. The full InChI is InChI=1S/C16H15F4N5/c1-4-8(2)24(7-12(18)19)15-13-11(6-5-10(17)14(13)20)25-9(3)22-23-16(25)21-15/h4-6,12H,7H2,1-3H3/b8-4+.
What are the key properties of N-[(E)-but-2-en-2-yl]-N-(2,2-difluoroethyl)-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
N-[(E)-but-2-en-2-yl]-N-(2,2-difluoroethyl)-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 353.32 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-but-2-en-2-yl]-N-(2,2-difluoroethyl)-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 166548959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).