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

C18H17ClN4O — CID 3041412

IUPAC8-chloro-1-(4-methoxyphenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
SMILESCOc1ccc(-c2nnc3n2-c2ccc(Cl)cc2NCC3C)cc1
InChIInChI=1S/C18H17ClN4O/c1-11-10-20-15-9-13(19)5-8-16(15)23-17(11)21-22-18(23)12-3-6-14(24-2)7-4-12/h3-9,11,20H,10H2,1-2H3
InChIKeyGDOAGQCHSLNEBV-UHFFFAOYSA-N
MW340.81 g/mol
LogP4.13
Rot. Bonds2

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

8-chloro-1-(4-methoxyphenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine (PubChem CID 3041412) has the molecular formula C18H17ClN4O and a molecular weight of 340.81 g/mol. Its IUPAC name is 8-chloro-1-(4-methoxyphenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine.

Molecular Properties

Compound Name8-chloro-1-(4-methoxyphenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
PubChem CID3041412
Molecular FormulaC18H17ClN4O
Molecular Weight340.81 g/mol
Exact Mass340.11
IUPAC Name8-chloro-1-(4-methoxyphenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
SMILESCOc1ccc(-c2nnc3n2-c2ccc(Cl)cc2NCC3C)cc1
InChIInChI=1S/C18H17ClN4O/c1-11-10-20-15-9-13(19)5-8-16(15)23-17(11)21-22-18(23)12-3-6-14(24-2)7-4-12/h3-9,11,20H,10H2,1-2H3
InChIKeyGDOAGQCHSLNEBV-UHFFFAOYSA-N
XLogP4.13
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-(4-methoxyphenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The IUPAC name of 8-chloro-1-(4-methoxyphenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine (CID 3041412) is 8-chloro-1-(4-methoxyphenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine.
What is the SMILES notation for 8-chloro-1-(4-methoxyphenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The canonical SMILES for 8-chloro-1-(4-methoxyphenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine is COc1ccc(-c2nnc3n2-c2ccc(Cl)cc2NCC3C)cc1.
What is the InChIKey of 8-chloro-1-(4-methoxyphenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The InChIKey is GDOAGQCHSLNEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O/c1-11-10-20-15-9-13(19)5-8-16(15)23-17(11)21-22-18(23)12-3-6-14(24-2)7-4-12/h3-9,11,20H,10H2,1-2H3.
What are the key properties of 8-chloro-1-(4-methoxyphenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
8-chloro-1-(4-methoxyphenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine has a molecular weight of 340.81 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-(4-methoxyphenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine is sourced from PubChem (CID 3041412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).