9-chloro-4-methyl-1-naphthalen-2-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine

C21H17ClN4 — CID 3041408

IUPAC9-chloro-4-methyl-1-naphthalen-2-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
SMILESCC1CNc2ccc(Cl)cc2-n2c(-c3ccc4ccccc4c3)nnc21
InChIInChI=1S/C21H17ClN4/c1-13-12-23-18-9-8-17(22)11-19(18)26-20(13)24-25-21(26)16-7-6-14-4-2-3-5-15(14)10-16/h2-11,13,23H,12H2,1H3
InChIKeyWKENAQGTHFKQGP-UHFFFAOYSA-N
MW360.85 g/mol
LogP5.27
Rot. Bonds1

About 9-chloro-4-methyl-1-naphthalen-2-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine

9-chloro-4-methyl-1-naphthalen-2-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine (PubChem CID 3041408) has the molecular formula C21H17ClN4 and a molecular weight of 360.85 g/mol. Its IUPAC name is 9-chloro-4-methyl-1-naphthalen-2-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine.

Molecular Properties

Compound Name9-chloro-4-methyl-1-naphthalen-2-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
PubChem CID3041408
Molecular FormulaC21H17ClN4
Molecular Weight360.85 g/mol
Exact Mass360.11
IUPAC Name9-chloro-4-methyl-1-naphthalen-2-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
SMILESCC1CNc2ccc(Cl)cc2-n2c(-c3ccc4ccccc4c3)nnc21
InChIInChI=1S/C21H17ClN4/c1-13-12-23-18-9-8-17(22)11-19(18)26-20(13)24-25-21(26)16-7-6-14-4-2-3-5-15(14)10-16/h2-11,13,23H,12H2,1H3
InChIKeyWKENAQGTHFKQGP-UHFFFAOYSA-N
XLogP5.27
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.85
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-4-methyl-1-naphthalen-2-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The IUPAC name of 9-chloro-4-methyl-1-naphthalen-2-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine (CID 3041408) is 9-chloro-4-methyl-1-naphthalen-2-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine.
What is the SMILES notation for 9-chloro-4-methyl-1-naphthalen-2-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The canonical SMILES for 9-chloro-4-methyl-1-naphthalen-2-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine is CC1CNc2ccc(Cl)cc2-n2c(-c3ccc4ccccc4c3)nnc21.
What is the InChIKey of 9-chloro-4-methyl-1-naphthalen-2-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The InChIKey is WKENAQGTHFKQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4/c1-13-12-23-18-9-8-17(22)11-19(18)26-20(13)24-25-21(26)16-7-6-14-4-2-3-5-15(14)10-16/h2-11,13,23H,12H2,1H3.
What are the key properties of 9-chloro-4-methyl-1-naphthalen-2-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
9-chloro-4-methyl-1-naphthalen-2-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine has a molecular weight of 360.85 g/mol, XLogP of 5.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-4-methyl-1-naphthalen-2-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine is sourced from PubChem (CID 3041408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).