7-(2-fluorobenzoyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

C13H13FN4O2 — CID 91922342

IUPAC7-(2-fluorobenzoyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESO=C(c1ccccc1F)N1CCc2n[nH]c(=O)n2CC1
InChIInChI=1S/C13H13FN4O2/c14-10-4-2-1-3-9(10)12(19)17-6-5-11-15-16-13(20)18(11)8-7-17/h1-4H,5-8H2,(H,16,20)
InChIKeyDWKVCVCSYFYJDG-UHFFFAOYSA-N
MW276.27 g/mol
LogP0.41
Rot. Bonds1

About 7-(2-fluorobenzoyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

7-(2-fluorobenzoyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91922342) has the molecular formula C13H13FN4O2 and a molecular weight of 276.27 g/mol. Its IUPAC name is 7-(2-fluorobenzoyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name7-(2-fluorobenzoyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91922342
Molecular FormulaC13H13FN4O2
Molecular Weight276.27 g/mol
Exact Mass276.10
IUPAC Name7-(2-fluorobenzoyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESO=C(c1ccccc1F)N1CCc2n[nH]c(=O)n2CC1
InChIInChI=1S/C13H13FN4O2/c14-10-4-2-1-3-9(10)12(19)17-6-5-11-15-16-13(20)18(11)8-7-17/h1-4H,5-8H2,(H,16,20)
InChIKeyDWKVCVCSYFYJDG-UHFFFAOYSA-N
XLogP0.41
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-(2-fluorobenzoyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-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

Related Compounds

6-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione
CID 2378215
7-(2,4-Difluorobenzoyl)-2-methyl-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepin-3-one
CID 91910619
5-[1-(3-fluorobenzoyl)piperidin-4-yl]-4-(4-methylbenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91809882
N-{3-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl}-4-fluorobenzamide
CID 56713233
5-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-(4-methylbenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91809881
5-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-4-(4-methylbenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91809949
4-(4-fluorobenzyl)-5-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91809978
4-[(4-Fluorophenyl)methyl]-3-[1-(4-methylbenzoyl)piperidin-4-YL]-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 91890565
4-[(4-Fluorophenyl)methyl]-3-[1-(3-methylbenzoyl)piperidin-4-YL]-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 91890571
3-[1-(3,5-Dimethylbenzoyl)piperidin-4-YL]-4-[(4-fluorophenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 91906942
7-[(3,4-Difluorophenyl)methyl]-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepin-3-one
CID 91910597
7-(3,4,5-trifluorobenzyl)-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 91910599

Frequently Asked Questions

What is the IUPAC name of 7-(2-fluorobenzoyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 7-(2-fluorobenzoyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91922342) is 7-(2-fluorobenzoyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.
What is the SMILES notation for 7-(2-fluorobenzoyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 7-(2-fluorobenzoyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is O=C(c1ccccc1F)N1CCc2n[nH]c(=O)n2CC1.
What is the InChIKey of 7-(2-fluorobenzoyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is DWKVCVCSYFYJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O2/c14-10-4-2-1-3-9(10)12(19)17-6-5-11-15-16-13(20)18(11)8-7-17/h1-4H,5-8H2,(H,16,20).
What are the key properties of 7-(2-fluorobenzoyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
7-(2-fluorobenzoyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 276.27 g/mol, XLogP of 0.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluorobenzoyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 91922342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).