[6-(2-chlorophenyl)-8-fluoro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol

C17H12ClFN4O — CID 19865761

IUPAC[6-(2-chlorophenyl)-8-fluoro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol
SMILESOCc1nnc2n1-c1ccc(F)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C17H12ClFN4O/c18-13-4-2-1-3-11(13)17-12-7-10(19)5-6-14(12)23-15(8-20-17)21-22-16(23)9-24/h1-7,24H,8-9H2
InChIKeyLYQCNQIMPBGTEW-UHFFFAOYSA-N
MW342.76 g/mol
LogP2.90
Rot. Bonds2

About [6-(2-chlorophenyl)-8-fluoro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol

[6-(2-chlorophenyl)-8-fluoro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol (PubChem CID 19865761) has the molecular formula C17H12ClFN4O and a molecular weight of 342.76 g/mol. Its IUPAC name is [6-(2-chlorophenyl)-8-fluoro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol.

Molecular Properties

Compound Name[6-(2-chlorophenyl)-8-fluoro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol
PubChem CID19865761
Molecular FormulaC17H12ClFN4O
Molecular Weight342.76 g/mol
Exact Mass342.07
IUPAC Name[6-(2-chlorophenyl)-8-fluoro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol
SMILESOCc1nnc2n1-c1ccc(F)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C17H12ClFN4O/c18-13-4-2-1-3-11(13)17-12-7-10(19)5-6-14(12)23-15(8-20-17)21-22-16(23)9-24/h1-7,24H,8-9H2
InChIKeyLYQCNQIMPBGTEW-UHFFFAOYSA-N
XLogP2.90
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.76
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-(2-chlorophenyl)-8-fluoro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol?
The IUPAC name of [6-(2-chlorophenyl)-8-fluoro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol (CID 19865761) is [6-(2-chlorophenyl)-8-fluoro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol.
What is the SMILES notation for [6-(2-chlorophenyl)-8-fluoro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol?
The canonical SMILES for [6-(2-chlorophenyl)-8-fluoro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol is OCc1nnc2n1-c1ccc(F)cc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of [6-(2-chlorophenyl)-8-fluoro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol?
The InChIKey is LYQCNQIMPBGTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN4O/c18-13-4-2-1-3-11(13)17-12-7-10(19)5-6-14(12)23-15(8-20-17)21-22-16(23)9-24/h1-7,24H,8-9H2.
What are the key properties of [6-(2-chlorophenyl)-8-fluoro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol?
[6-(2-chlorophenyl)-8-fluoro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol has a molecular weight of 342.76 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-chlorophenyl)-8-fluoro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol is sourced from PubChem (CID 19865761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).