7-chloro-6-(2,6-difluorophenyl)-8-ethenyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C19H13ClF2N4 — CID 162346263

IUPAC7-chloro-6-(2,6-difluorophenyl)-8-ethenyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESC=Cc1ccc2c(c1Cl)C(c1c(F)cccc1F)=NCc1nnc(C)n1-2
InChIInChI=1S/C19H13ClF2N4/c1-3-11-7-8-14-17(18(11)20)19(16-12(21)5-4-6-13(16)22)23-9-15-25-24-10(2)26(14)15/h3-8H,1,9H2,2H3
InChIKeyIDIWXELBCDNNHB-UHFFFAOYSA-N
MW370.79 g/mol
LogP4.50
Rot. Bonds2

About 7-chloro-6-(2,6-difluorophenyl)-8-ethenyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

7-chloro-6-(2,6-difluorophenyl)-8-ethenyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 162346263) has the molecular formula C19H13ClF2N4 and a molecular weight of 370.79 g/mol. Its IUPAC name is 7-chloro-6-(2,6-difluorophenyl)-8-ethenyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name7-chloro-6-(2,6-difluorophenyl)-8-ethenyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID162346263
Molecular FormulaC19H13ClF2N4
Molecular Weight370.79 g/mol
Exact Mass370.08
IUPAC Name7-chloro-6-(2,6-difluorophenyl)-8-ethenyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESC=Cc1ccc2c(c1Cl)C(c1c(F)cccc1F)=NCc1nnc(C)n1-2
InChIInChI=1S/C19H13ClF2N4/c1-3-11-7-8-14-17(18(11)20)19(16-12(21)5-4-6-13(16)22)23-9-15-25-24-10(2)26(14)15/h3-8H,1,9H2,2H3
InChIKeyIDIWXELBCDNNHB-UHFFFAOYSA-N
XLogP4.50
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.79
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-(2,6-difluorophenyl)-8-ethenyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 7-chloro-6-(2,6-difluorophenyl)-8-ethenyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 162346263) is 7-chloro-6-(2,6-difluorophenyl)-8-ethenyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 7-chloro-6-(2,6-difluorophenyl)-8-ethenyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 7-chloro-6-(2,6-difluorophenyl)-8-ethenyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is C=Cc1ccc2c(c1Cl)C(c1c(F)cccc1F)=NCc1nnc(C)n1-2.
What is the InChIKey of 7-chloro-6-(2,6-difluorophenyl)-8-ethenyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is IDIWXELBCDNNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF2N4/c1-3-11-7-8-14-17(18(11)20)19(16-12(21)5-4-6-13(16)22)23-9-15-25-24-10(2)26(14)15/h3-8H,1,9H2,2H3.
What are the key properties of 7-chloro-6-(2,6-difluorophenyl)-8-ethenyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
7-chloro-6-(2,6-difluorophenyl)-8-ethenyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 370.79 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-(2,6-difluorophenyl)-8-ethenyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 162346263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).