8-chloro-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine

C17H15ClN4 — CID 3041411

IUPAC8-chloro-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
SMILESCC1CNc2cc(Cl)ccc2-n2c(-c3ccccc3)nnc21
InChIInChI=1S/C17H15ClN4/c1-11-10-19-14-9-13(18)7-8-15(14)22-16(11)20-21-17(22)12-5-3-2-4-6-12/h2-9,11,19H,10H2,1H3
InChIKeyURZPFYRBXQZYOC-UHFFFAOYSA-N
MW310.79 g/mol
LogP4.12
Rot. Bonds1

About 8-chloro-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine

8-chloro-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine (PubChem CID 3041411) has the molecular formula C17H15ClN4 and a molecular weight of 310.79 g/mol. Its IUPAC name is 8-chloro-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine.

Molecular Properties

Compound Name8-chloro-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
PubChem CID3041411
Molecular FormulaC17H15ClN4
Molecular Weight310.79 g/mol
Exact Mass310.10
IUPAC Name8-chloro-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
SMILESCC1CNc2cc(Cl)ccc2-n2c(-c3ccccc3)nnc21
InChIInChI=1S/C17H15ClN4/c1-11-10-19-14-9-13(18)7-8-15(14)22-16(11)20-21-17(22)12-5-3-2-4-6-12/h2-9,11,19H,10H2,1H3
InChIKeyURZPFYRBXQZYOC-UHFFFAOYSA-N
XLogP4.12
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.79
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Alprazolam
CID 2118
Adinazolam
CID 37632
8-Chloro-N-methyl-6-phenyl-4H-(1,2,4)triazolo(4,3-a)(1,4)benzodiazepine-1-methanamine
CID 119094
6-(4-chlorophenyl)-1,4-dimethyl-5,6-dihydro-4H-benzo[b][1,2,4]triazolo[4,3-d][1,4]diazepine
CID 70979255
4H-(1,2,4)Triazolo(4,3-a)(1,4)benzodiazepine, 8-chloro-1-methyl-6-(phenyl-d5)-
CID 45358907
Desmethyladinazolam
CID 12611937
8-Chloro-5-methyl-1-(4-phenylphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 155511947
N-(4-chlorophenyl)-1-methyl-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
CID 155519067
N-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
CID 155531898
N-(4-chlorophenyl)-1-methyl-8-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
CID 155543134
N-(4-chlorophenyl)-1-methyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
CID 155554980
6-(4-chlorophenyl)-1,5-dimethyl-5,6-dihydro-4H-benzo[b][1,2,4]triazolo[4,3-d][1,4]diazepine
CID 70978954

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The IUPAC name of 8-chloro-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine (CID 3041411) is 8-chloro-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine.
What is the SMILES notation for 8-chloro-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The canonical SMILES for 8-chloro-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine is CC1CNc2cc(Cl)ccc2-n2c(-c3ccccc3)nnc21.
What is the InChIKey of 8-chloro-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The InChIKey is URZPFYRBXQZYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4/c1-11-10-19-14-9-13(18)7-8-15(14)22-16(11)20-21-17(22)12-5-3-2-4-6-12/h2-9,11,19H,10H2,1H3.
What are the key properties of 8-chloro-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
8-chloro-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine has a molecular weight of 310.79 g/mol, XLogP of 4.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine is sourced from PubChem (CID 3041411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).