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

C18H18N4O — CID 3041417

IUPAC9-methoxy-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
SMILESCOc1ccc2c(c1)-n1c(-c3ccccc3)nnc1C(C)CN2
InChIInChI=1S/C18H18N4O/c1-12-11-19-15-9-8-14(23-2)10-16(15)22-17(12)20-21-18(22)13-6-4-3-5-7-13/h3-10,12,19H,11H2,1-2H3
InChIKeyIBGNEMJLBLMDHO-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.47
Rot. Bonds2

About 9-methoxy-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine

9-methoxy-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine (PubChem CID 3041417) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is 9-methoxy-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine.

Molecular Properties

Compound Name9-methoxy-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
PubChem CID3041417
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name9-methoxy-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
SMILESCOc1ccc2c(c1)-n1c(-c3ccccc3)nnc1C(C)CN2
InChIInChI=1S/C18H18N4O/c1-12-11-19-15-9-8-14(23-2)10-16(15)22-17(12)20-21-18(22)13-6-4-3-5-7-13/h3-10,12,19H,11H2,1-2H3
InChIKeyIBGNEMJLBLMDHO-UHFFFAOYSA-N
XLogP3.47
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-methoxy-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The IUPAC name of 9-methoxy-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine (CID 3041417) is 9-methoxy-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine.
What is the SMILES notation for 9-methoxy-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The canonical SMILES for 9-methoxy-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine is COc1ccc2c(c1)-n1c(-c3ccccc3)nnc1C(C)CN2.
What is the InChIKey of 9-methoxy-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The InChIKey is IBGNEMJLBLMDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O/c1-12-11-19-15-9-8-14(23-2)10-16(15)22-17(12)20-21-18(22)13-6-4-3-5-7-13/h3-10,12,19H,11H2,1-2H3.
What are the key properties of 9-methoxy-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
9-methoxy-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine has a molecular weight of 306.37 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine is sourced from PubChem (CID 3041417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).