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

C12H13FN4O — CID 115058300

IUPAC2-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESO=c1n(-c2cccc(F)c2)nc2n1CCNCC2
InChIInChI=1S/C12H13FN4O/c13-9-2-1-3-10(8-9)17-12(18)16-7-6-14-5-4-11(16)15-17/h1-3,8,14H,4-7H2
InChIKeyNBPXRTIZAJQUDT-UHFFFAOYSA-N
MW248.26 g/mol
LogP0.32
Rot. Bonds1

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

2-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 115058300) has the molecular formula C12H13FN4O and a molecular weight of 248.26 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name2-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID115058300
Molecular FormulaC12H13FN4O
Molecular Weight248.26 g/mol
Exact Mass248.11
IUPAC Name2-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESO=c1n(-c2cccc(F)c2)nc2n1CCNCC2
InChIInChI=1S/C12H13FN4O/c13-9-2-1-3-10(8-9)17-12(18)16-7-6-14-5-4-11(16)15-17/h1-3,8,14H,4-7H2
InChIKeyNBPXRTIZAJQUDT-UHFFFAOYSA-N
XLogP0.32
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 2-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 115058300) is 2-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.
What is the SMILES notation for 2-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 2-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is O=c1n(-c2cccc(F)c2)nc2n1CCNCC2.
What is the InChIKey of 2-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is NBPXRTIZAJQUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O/c13-9-2-1-3-10(8-9)17-12(18)16-7-6-14-5-4-11(16)15-17/h1-3,8,14H,4-7H2.
What are the key properties of 2-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
2-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 248.26 g/mol, XLogP of 0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 115058300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).