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

C13H13F3N4O — CID 91910599

IUPAC7-[(3,4,5-trifluorophenyl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESO=c1[nH]nc2n1CCN(Cc1cc(F)c(F)c(F)c1)CC2
InChIInChI=1S/C13H13F3N4O/c14-9-5-8(6-10(15)12(9)16)7-19-2-1-11-17-18-13(21)20(11)4-3-19/h5-6H,1-4,7H2,(H,18,21)
InChIKeyUJVOBPQIUJSTSK-UHFFFAOYSA-N
MW298.27 g/mol
LogP1.05
Rot. Bonds2

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

7-[(3,4,5-trifluorophenyl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91910599) has the molecular formula C13H13F3N4O and a molecular weight of 298.27 g/mol. Its IUPAC name is 7-[(3,4,5-trifluorophenyl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name7-[(3,4,5-trifluorophenyl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91910599
Molecular FormulaC13H13F3N4O
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name7-[(3,4,5-trifluorophenyl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESO=c1[nH]nc2n1CCN(Cc1cc(F)c(F)c(F)c1)CC2
InChIInChI=1S/C13H13F3N4O/c14-9-5-8(6-10(15)12(9)16)7-19-2-1-11-17-18-13(21)20(11)4-3-19/h5-6H,1-4,7H2,(H,18,21)
InChIKeyUJVOBPQIUJSTSK-UHFFFAOYSA-N
XLogP1.05
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 7-[(3,4,5-trifluorophenyl)methyl]-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

Frequently Asked Questions

What is the IUPAC name of 7-[(3,4,5-trifluorophenyl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 7-[(3,4,5-trifluorophenyl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91910599) is 7-[(3,4,5-trifluorophenyl)methyl]-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-[(3,4,5-trifluorophenyl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 7-[(3,4,5-trifluorophenyl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is O=c1[nH]nc2n1CCN(Cc1cc(F)c(F)c(F)c1)CC2.
What is the InChIKey of 7-[(3,4,5-trifluorophenyl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is UJVOBPQIUJSTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O/c14-9-5-8(6-10(15)12(9)16)7-19-2-1-11-17-18-13(21)20(11)4-3-19/h5-6H,1-4,7H2,(H,18,21).
What are the key properties of 7-[(3,4,5-trifluorophenyl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
7-[(3,4,5-trifluorophenyl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 298.27 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,4,5-trifluorophenyl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 91910599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).