8-chloro-6-(2-methoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C18H15ClN4O — CID 827324

IUPAC8-chloro-6-(2-methoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCOc1ccccc1C1=NCc2nnc(C)n2-c2ccc(Cl)cc21
InChIInChI=1S/C18H15ClN4O/c1-11-21-22-17-10-20-18(13-5-3-4-6-16(13)24-2)14-9-12(19)7-8-15(14)23(11)17/h3-9H,10H2,1-2H3
InChIKeyIWGYOYNUHOOQIT-UHFFFAOYSA-N
MW338.80 g/mol
LogP3.59
Rot. Bonds2

About 8-chloro-6-(2-methoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-chloro-6-(2-methoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 827324) has the molecular formula C18H15ClN4O and a molecular weight of 338.80 g/mol. Its IUPAC name is 8-chloro-6-(2-methoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-6-(2-methoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID827324
Molecular FormulaC18H15ClN4O
Molecular Weight338.80 g/mol
Exact Mass338.09
IUPAC Name8-chloro-6-(2-methoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCOc1ccccc1C1=NCc2nnc(C)n2-c2ccc(Cl)cc21
InChIInChI=1S/C18H15ClN4O/c1-11-21-22-17-10-20-18(13-5-3-4-6-16(13)24-2)14-9-12(19)7-8-15(14)23(11)17/h3-9H,10H2,1-2H3
InChIKeyIWGYOYNUHOOQIT-UHFFFAOYSA-N
XLogP3.59
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.80
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-(2-methoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-6-(2-methoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 827324) is 8-chloro-6-(2-methoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-6-(2-methoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-6-(2-methoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is COc1ccccc1C1=NCc2nnc(C)n2-c2ccc(Cl)cc21.
What is the InChIKey of 8-chloro-6-(2-methoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is IWGYOYNUHOOQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O/c1-11-21-22-17-10-20-18(13-5-3-4-6-16(13)24-2)14-9-12(19)7-8-15(14)23(11)17/h3-9H,10H2,1-2H3.
What are the key properties of 8-chloro-6-(2-methoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-6-(2-methoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 338.80 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-(2-methoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 827324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).