N-[[6-(2-chlorophenyl)-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]methanimine

C19H13ClF3N5O — CID 88825402

IUPACN-[[6-(2-chlorophenyl)-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]methanimine
SMILESC=NOCc1nnc2n1-c1ccc(C(F)(F)F)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C19H13ClF3N5O/c1-24-29-10-17-27-26-16-9-25-18(12-4-2-3-5-14(12)20)13-8-11(19(21,22)23)6-7-15(13)28(16)17/h2-8H,1,9-10H2
InChIKeyKRTODNLGRRZWHP-UHFFFAOYSA-N
MW419.79 g/mol
LogP4.42
Rot. Bonds4

About N-[[6-(2-chlorophenyl)-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]methanimine

N-[[6-(2-chlorophenyl)-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]methanimine (PubChem CID 88825402) has the molecular formula C19H13ClF3N5O and a molecular weight of 419.79 g/mol. Its IUPAC name is N-[[6-(2-chlorophenyl)-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]methanimine.

Molecular Properties

Compound NameN-[[6-(2-chlorophenyl)-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]methanimine
PubChem CID88825402
Molecular FormulaC19H13ClF3N5O
Molecular Weight419.79 g/mol
Exact Mass419.08
IUPAC NameN-[[6-(2-chlorophenyl)-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]methanimine
SMILESC=NOCc1nnc2n1-c1ccc(C(F)(F)F)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C19H13ClF3N5O/c1-24-29-10-17-27-26-16-9-25-18(12-4-2-3-5-14(12)20)13-8-11(19(21,22)23)6-7-15(13)28(16)17/h2-8H,1,9-10H2
InChIKeyKRTODNLGRRZWHP-UHFFFAOYSA-N
XLogP4.42
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.79
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-[[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-dimethylsilane
CID 91747113
8-chloro-1-[[[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyldisulfanyl]methyl]-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 15573094
8-chloro-6-(2-fluorophenyl)-1-(methoxymethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 19865812
N-[[6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-N-propylpropan-1-amine
CID 21420466
acetic acid;[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol
CID 70359440
2-[2-[6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]isoindole-1,3-dione
CID 12612398
[8-chloro-6-[4-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol
CID 57139825
8-chloro-1-(methoxymethyl)-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 12560614
N-[[8-bromo-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-N-ethylprop-2-yn-1-amine
CID 21450882
2-[(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methoxy]isoindole-1,3-dione
CID 12612425
[4-chloro-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methanol
CID 21317687
1-(4-methylpiperazin-1-yl)-6-phenyl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 154148139

Frequently Asked Questions

What is the IUPAC name of N-[[6-(2-chlorophenyl)-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]methanimine?
The IUPAC name of N-[[6-(2-chlorophenyl)-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]methanimine (CID 88825402) is N-[[6-(2-chlorophenyl)-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]methanimine.
What is the SMILES notation for N-[[6-(2-chlorophenyl)-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]methanimine?
The canonical SMILES for N-[[6-(2-chlorophenyl)-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]methanimine is C=NOCc1nnc2n1-c1ccc(C(F)(F)F)cc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of N-[[6-(2-chlorophenyl)-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]methanimine?
The InChIKey is KRTODNLGRRZWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N5O/c1-24-29-10-17-27-26-16-9-25-18(12-4-2-3-5-14(12)20)13-8-11(19(21,22)23)6-7-15(13)28(16)17/h2-8H,1,9-10H2.
What are the key properties of N-[[6-(2-chlorophenyl)-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]methanimine?
N-[[6-(2-chlorophenyl)-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]methanimine has a molecular weight of 419.79 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(2-chlorophenyl)-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]methanimine is sourced from PubChem (CID 88825402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).