6-(4-chlorophenyl)-9-fluoro-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine

C18H16ClFN4 — CID 70979262

IUPAC6-(4-chlorophenyl)-9-fluoro-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
SMILESCc1nnc2n1-c1cc(F)ccc1N(c1ccc(Cl)cc1)CC2C
InChIInChI=1S/C18H16ClFN4/c1-11-10-23(15-6-3-13(19)4-7-15)16-8-5-14(20)9-17(16)24-12(2)21-22-18(11)24/h3-9,11H,10H2,1-2H3
InChIKeyUGWLWTQQRSNCKS-UHFFFAOYSA-N
MW342.81 g/mol
LogP4.62
Rot. Bonds1

About 6-(4-chlorophenyl)-9-fluoro-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine

6-(4-chlorophenyl)-9-fluoro-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine (PubChem CID 70979262) has the molecular formula C18H16ClFN4 and a molecular weight of 342.81 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-9-fluoro-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine.

Molecular Properties

Compound Name6-(4-chlorophenyl)-9-fluoro-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
PubChem CID70979262
Molecular FormulaC18H16ClFN4
Molecular Weight342.81 g/mol
Exact Mass342.10
IUPAC Name6-(4-chlorophenyl)-9-fluoro-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
SMILESCc1nnc2n1-c1cc(F)ccc1N(c1ccc(Cl)cc1)CC2C
InChIInChI=1S/C18H16ClFN4/c1-11-10-23(15-6-3-13(19)4-7-15)16-8-5-14(20)9-17(16)24-12(2)21-22-18(11)24/h3-9,11H,10H2,1-2H3
InChIKeyUGWLWTQQRSNCKS-UHFFFAOYSA-N
XLogP4.62
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.81
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-9-fluoro-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
The IUPAC name of 6-(4-chlorophenyl)-9-fluoro-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine (CID 70979262) is 6-(4-chlorophenyl)-9-fluoro-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine.
What is the SMILES notation for 6-(4-chlorophenyl)-9-fluoro-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
The canonical SMILES for 6-(4-chlorophenyl)-9-fluoro-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine is Cc1nnc2n1-c1cc(F)ccc1N(c1ccc(Cl)cc1)CC2C.
What is the InChIKey of 6-(4-chlorophenyl)-9-fluoro-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
The InChIKey is UGWLWTQQRSNCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4/c1-11-10-23(15-6-3-13(19)4-7-15)16-8-5-14(20)9-17(16)24-12(2)21-22-18(11)24/h3-9,11H,10H2,1-2H3.
What are the key properties of 6-(4-chlorophenyl)-9-fluoro-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
6-(4-chlorophenyl)-9-fluoro-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine has a molecular weight of 342.81 g/mol, XLogP of 4.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-9-fluoro-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine is sourced from PubChem (CID 70979262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).