2-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one

C16H17FN6O — CID 166600503

IUPAC2-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESO=c1n(Cc2cn(-c3ccccc3F)nn2)nc2n1CCCCC2
InChIInChI=1S/C16H17FN6O/c17-13-6-3-4-7-14(13)22-10-12(18-20-22)11-23-16(24)21-9-5-1-2-8-15(21)19-23/h3-4,6-7,10H,1-2,5,8-9,11H2
InChIKeyATXKLFTWFQVHPT-UHFFFAOYSA-N
MW328.35 g/mol
LogP1.54
Rot. Bonds3

About 2-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one

2-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (PubChem CID 166600503) has the molecular formula C16H17FN6O and a molecular weight of 328.35 g/mol. Its IUPAC name is 2-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one.

Molecular Properties

Compound Name2-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
PubChem CID166600503
Molecular FormulaC16H17FN6O
Molecular Weight328.35 g/mol
Exact Mass328.14
IUPAC Name2-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESO=c1n(Cc2cn(-c3ccccc3F)nn2)nc2n1CCCCC2
InChIInChI=1S/C16H17FN6O/c17-13-6-3-4-7-14(13)22-10-12(18-20-22)11-23-16(24)21-9-5-1-2-8-15(21)19-23/h3-4,6-7,10H,1-2,5,8-9,11H2
InChIKeyATXKLFTWFQVHPT-UHFFFAOYSA-N
XLogP1.54
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The IUPAC name of 2-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (CID 166600503) is 2-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one.
What is the SMILES notation for 2-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The canonical SMILES for 2-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one is O=c1n(Cc2cn(-c3ccccc3F)nn2)nc2n1CCCCC2.
What is the InChIKey of 2-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The InChIKey is ATXKLFTWFQVHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN6O/c17-13-6-3-4-7-14(13)22-10-12(18-20-22)11-23-16(24)21-9-5-1-2-8-15(21)19-23/h3-4,6-7,10H,1-2,5,8-9,11H2.
What are the key properties of 2-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
2-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one has a molecular weight of 328.35 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one is sourced from PubChem (CID 166600503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).