N-(4-fluorophenyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide

C15H17FN4O2 — CID 17408121

IUPACN-(4-fluorophenyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
SMILESO=C(Cn1nc2n(c1=O)CCCCC2)Nc1ccc(F)cc1
InChIInChI=1S/C15H17FN4O2/c16-11-5-7-12(8-6-11)17-14(21)10-20-15(22)19-9-3-1-2-4-13(19)18-20/h5-8H,1-4,9-10H2,(H,17,21)
InChIKeyHVXJRZFYHYABFU-UHFFFAOYSA-N
MW304.32 g/mol
LogP1.55
Rot. Bonds3

About N-(4-fluorophenyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide

N-(4-fluorophenyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide (PubChem CID 17408121) has the molecular formula C15H17FN4O2 and a molecular weight of 304.32 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
PubChem CID17408121
Molecular FormulaC15H17FN4O2
Molecular Weight304.32 g/mol
Exact Mass304.13
IUPAC NameN-(4-fluorophenyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
SMILESO=C(Cn1nc2n(c1=O)CCCCC2)Nc1ccc(F)cc1
InChIInChI=1S/C15H17FN4O2/c16-11-5-7-12(8-6-11)17-14(21)10-20-15(22)19-9-3-1-2-4-13(19)18-20/h5-8H,1-4,9-10H2,(H,17,21)
InChIKeyHVXJRZFYHYABFU-UHFFFAOYSA-N
XLogP1.55
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-methyl-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazine-3,8(2H,7H)-dione
CID 137647102
N-Methyl-2-{3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-A]pyridin-2-YL}-N-phenylacetamide
CID 110876303
N-(3-fluoro-4-methylphenyl)-2-{3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-2-yl}acetamide
CID 16231274
N-(3-fluorophenyl)-2-{3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-2-yl}acetamide
CID 17502665
2-{3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-2-yl}-N-[4-(trifluoromethyl)phenyl]acetamide
CID 17527096
N-(3-chloro-4-fluorophenyl)-2-{3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-2-yl}acetamide
CID 24251076
N-(2,3-dimethylphenyl)-2-{3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-2-yl}acetamide
CID 25596117
N-(2-fluorophenyl)-2-(6-(isopropylthio)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2(3H)-yl)acetamide
CID 44117360
N-(3-fluorophenyl)-2-(6-(isopropylthio)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2(3H)-yl)acetamide
CID 44117363
2-[6-(tert-butylthio)-3-oxo[1,2,4]triazolo[4,3-b]pyridazin-2(3H)-yl]-N-(4-fluorophenyl)acetamide
CID 44117405
2-[7-(4-fluoroanilino)-3-oxo[1,2,4]triazolo[4,3-a]pyrimidin-2(3H)-yl]-N~1~-(4-fluorophenyl)acetamide
CID 49667182
N~1~-(2,5-difluorophenyl)-2-[7-(4-fluoroanilino)-3-oxo[1,2,4]triazolo[4,3-a]pyrimidin-2(3H)-yl]acetamide
CID 49667183

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide (CID 17408121) is N-(4-fluorophenyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide is O=C(Cn1nc2n(c1=O)CCCCC2)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
The InChIKey is HVXJRZFYHYABFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O2/c16-11-5-7-12(8-6-11)17-14(21)10-20-15(22)19-9-3-1-2-4-13(19)18-20/h5-8H,1-4,9-10H2,(H,17,21).
What are the key properties of N-(4-fluorophenyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
N-(4-fluorophenyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide has a molecular weight of 304.32 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide is sourced from PubChem (CID 17408121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).