6-(4-chlorophenyl)-10-fluoro-4-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine

C17H14ClFN4 — CID 123694303

IUPAC6-(4-chlorophenyl)-10-fluoro-4-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
SMILESCC1CN(c2ccc(Cl)cc2)c2cccc(F)c2-n2cnnc21
InChIInChI=1S/C17H14ClFN4/c1-11-9-22(13-7-5-12(18)6-8-13)15-4-2-3-14(19)16(15)23-10-20-21-17(11)23/h2-8,10-11H,9H2,1H3
InChIKeyMFDBFHMSZBHCES-UHFFFAOYSA-N
MW328.78 g/mol
LogP4.32
Rot. Bonds1

About 6-(4-chlorophenyl)-10-fluoro-4-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine

6-(4-chlorophenyl)-10-fluoro-4-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine (PubChem CID 123694303) has the molecular formula C17H14ClFN4 and a molecular weight of 328.78 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-10-fluoro-4-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine.

Molecular Properties

Compound Name6-(4-chlorophenyl)-10-fluoro-4-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
PubChem CID123694303
Molecular FormulaC17H14ClFN4
Molecular Weight328.78 g/mol
Exact Mass328.09
IUPAC Name6-(4-chlorophenyl)-10-fluoro-4-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
SMILESCC1CN(c2ccc(Cl)cc2)c2cccc(F)c2-n2cnnc21
InChIInChI=1S/C17H14ClFN4/c1-11-9-22(13-7-5-12(18)6-8-13)15-4-2-3-14(19)16(15)23-10-20-21-17(11)23/h2-8,10-11H,9H2,1H3
InChIKeyMFDBFHMSZBHCES-UHFFFAOYSA-N
XLogP4.32
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.78
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-10-fluoro-4-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
The IUPAC name of 6-(4-chlorophenyl)-10-fluoro-4-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine (CID 123694303) is 6-(4-chlorophenyl)-10-fluoro-4-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine.
What is the SMILES notation for 6-(4-chlorophenyl)-10-fluoro-4-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
The canonical SMILES for 6-(4-chlorophenyl)-10-fluoro-4-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine is CC1CN(c2ccc(Cl)cc2)c2cccc(F)c2-n2cnnc21.
What is the InChIKey of 6-(4-chlorophenyl)-10-fluoro-4-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
The InChIKey is MFDBFHMSZBHCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4/c1-11-9-22(13-7-5-12(18)6-8-13)15-4-2-3-14(19)16(15)23-10-20-21-17(11)23/h2-8,10-11H,9H2,1H3.
What are the key properties of 6-(4-chlorophenyl)-10-fluoro-4-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
6-(4-chlorophenyl)-10-fluoro-4-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine has a molecular weight of 328.78 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-10-fluoro-4-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine is sourced from PubChem (CID 123694303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).