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

C17H14ClFN4 — CID 70979526

IUPAC6-(4-chlorophenyl)-10-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
SMILESCc1nnc2n1-c1c(F)cccc1N(c1ccc(Cl)cc1)CC2
InChIInChI=1S/C17H14ClFN4/c1-11-20-21-16-9-10-22(13-7-5-12(18)6-8-13)15-4-2-3-14(19)17(15)23(11)16/h2-8H,9-10H2,1H3
InChIKeyNOUFTHWVWUQZIW-UHFFFAOYSA-N
MW328.78 g/mol
LogP4.06
Rot. Bonds1

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

6-(4-chlorophenyl)-10-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine (PubChem CID 70979526) has the molecular formula C17H14ClFN4 and a molecular weight of 328.78 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-10-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine.

Molecular Properties

Compound Name6-(4-chlorophenyl)-10-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
PubChem CID70979526
Molecular FormulaC17H14ClFN4
Molecular Weight328.78 g/mol
Exact Mass328.09
IUPAC Name6-(4-chlorophenyl)-10-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
SMILESCc1nnc2n1-c1c(F)cccc1N(c1ccc(Cl)cc1)CC2
InChIInChI=1S/C17H14ClFN4/c1-11-20-21-16-9-10-22(13-7-5-12(18)6-8-13)15-4-2-3-14(19)17(15)23(11)16/h2-8H,9-10H2,1H3
InChIKeyNOUFTHWVWUQZIW-UHFFFAOYSA-N
XLogP4.06
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 ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

8-bromo-6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
CID 70978928
8-bromo-6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;6-(4-chlorophenyl)-1-methyl-8-pyrimidin-2-yl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
CID 160981239
5-[1-methyl-6-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine
CID 90139161
1-(4-chlorophenyl)-3,4-dihydro-2H-quinolin-5-ol
CID 91464637
9-fluoro-1,7-dimethyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline
CID 123435420
(4R)-6-(4-chlorophenyl)-1,4,8-trimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
CID 130253977
8-chloro-6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 10359044
4-(2-fluorophenyl)-3-methyl-5-phenyl-1,2,4-triazole
CID 50993662
8-bromo-1,6-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
CID 70978962
4-(4-bromo-3-fluorophenyl)-3-chloro-5-methyl-1,2,4-triazole
CID 65437027
9-fluoro-1-methyl-7-(5-phenyl-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline
CID 66575817
7-chloro-6-(2,6-difluorophenyl)-8-ethenyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 162346263

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-10-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
The IUPAC name of 6-(4-chlorophenyl)-10-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine (CID 70979526) is 6-(4-chlorophenyl)-10-fluoro-1-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-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
The canonical SMILES for 6-(4-chlorophenyl)-10-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine is Cc1nnc2n1-c1c(F)cccc1N(c1ccc(Cl)cc1)CC2.
What is the InChIKey of 6-(4-chlorophenyl)-10-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
The InChIKey is NOUFTHWVWUQZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4/c1-11-20-21-16-9-10-22(13-7-5-12(18)6-8-13)15-4-2-3-14(19)17(15)23(11)16/h2-8H,9-10H2,1H3.
What are the key properties of 6-(4-chlorophenyl)-10-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
6-(4-chlorophenyl)-10-fluoro-1-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 4.06, 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-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine is sourced from PubChem (CID 70979526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).