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

C18H17ClN4O — CID 3041407

IUPAC9-chloro-1-(2-methoxyphenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
SMILESCOc1ccccc1-c1nnc2n1-c1cc(Cl)ccc1NCC2C
InChIInChI=1S/C18H17ClN4O/c1-11-10-20-14-8-7-12(19)9-15(14)23-17(11)21-22-18(23)13-5-3-4-6-16(13)24-2/h3-9,11,20H,10H2,1-2H3
InChIKeyKACFMQQKYNENNM-UHFFFAOYSA-N
MW340.81 g/mol
LogP4.13
Rot. Bonds2

About 9-chloro-1-(2-methoxyphenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine

9-chloro-1-(2-methoxyphenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine (PubChem CID 3041407) has the molecular formula C18H17ClN4O and a molecular weight of 340.81 g/mol. Its IUPAC name is 9-chloro-1-(2-methoxyphenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine.

Molecular Properties

Compound Name9-chloro-1-(2-methoxyphenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
PubChem CID3041407
Molecular FormulaC18H17ClN4O
Molecular Weight340.81 g/mol
Exact Mass340.11
IUPAC Name9-chloro-1-(2-methoxyphenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
SMILESCOc1ccccc1-c1nnc2n1-c1cc(Cl)ccc1NCC2C
InChIInChI=1S/C18H17ClN4O/c1-11-10-20-14-8-7-12(19)9-15(14)23-17(11)21-22-18(23)13-5-3-4-6-16(13)24-2/h3-9,11,20H,10H2,1-2H3
InChIKeyKACFMQQKYNENNM-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

Analyze 9-chloro-1-(2-methoxyphenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-chloro-1-(2-methoxyphenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The IUPAC name of 9-chloro-1-(2-methoxyphenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine (CID 3041407) is 9-chloro-1-(2-methoxyphenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine.
What is the SMILES notation for 9-chloro-1-(2-methoxyphenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The canonical SMILES for 9-chloro-1-(2-methoxyphenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine is COc1ccccc1-c1nnc2n1-c1cc(Cl)ccc1NCC2C.
What is the InChIKey of 9-chloro-1-(2-methoxyphenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The InChIKey is KACFMQQKYNENNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O/c1-11-10-20-14-8-7-12(19)9-15(14)23-17(11)21-22-18(23)13-5-3-4-6-16(13)24-2/h3-9,11,20H,10H2,1-2H3.
What are the key properties of 9-chloro-1-(2-methoxyphenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
9-chloro-1-(2-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 9-chloro-1-(2-methoxyphenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine is sourced from PubChem (CID 3041407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).