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

C17H11ClF2N4O — CID 19865795

IUPAC[8-chloro-6-(2,6-difluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol
SMILESOCc1nnc2n1-c1ccc(Cl)cc1C(c1c(F)cccc1F)=NC2
InChIInChI=1S/C17H11ClF2N4O/c18-9-4-5-13-10(6-9)17(16-11(19)2-1-3-12(16)20)21-7-14-22-23-15(8-25)24(13)14/h1-6,25H,7-8H2
InChIKeyRPBJDMBSAQLNTN-UHFFFAOYSA-N
MW360.75 g/mol
LogP3.04
Rot. Bonds2

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

[8-chloro-6-(2,6-difluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol (PubChem CID 19865795) has the molecular formula C17H11ClF2N4O and a molecular weight of 360.75 g/mol. Its IUPAC name is [8-chloro-6-(2,6-difluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol.

Molecular Properties

Compound Name[8-chloro-6-(2,6-difluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol
PubChem CID19865795
Molecular FormulaC17H11ClF2N4O
Molecular Weight360.75 g/mol
Exact Mass360.06
IUPAC Name[8-chloro-6-(2,6-difluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol
SMILESOCc1nnc2n1-c1ccc(Cl)cc1C(c1c(F)cccc1F)=NC2
InChIInChI=1S/C17H11ClF2N4O/c18-9-4-5-13-10(6-9)17(16-11(19)2-1-3-12(16)20)21-7-14-22-23-15(8-25)24(13)14/h1-6,25H,7-8H2
InChIKeyRPBJDMBSAQLNTN-UHFFFAOYSA-N
XLogP3.04
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.75
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [8-chloro-6-(2,6-difluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol?
The IUPAC name of [8-chloro-6-(2,6-difluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol (CID 19865795) is [8-chloro-6-(2,6-difluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol.
What is the SMILES notation for [8-chloro-6-(2,6-difluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol?
The canonical SMILES for [8-chloro-6-(2,6-difluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol is OCc1nnc2n1-c1ccc(Cl)cc1C(c1c(F)cccc1F)=NC2.
What is the InChIKey of [8-chloro-6-(2,6-difluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol?
The InChIKey is RPBJDMBSAQLNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF2N4O/c18-9-4-5-13-10(6-9)17(16-11(19)2-1-3-12(16)20)21-7-14-22-23-15(8-25)24(13)14/h1-6,25H,7-8H2.
What are the key properties of [8-chloro-6-(2,6-difluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol?
[8-chloro-6-(2,6-difluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol has a molecular weight of 360.75 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-chloro-6-(2,6-difluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol is sourced from PubChem (CID 19865795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).