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

C18H18N4O — CID 3041415

IUPAC1-(4-methoxyphenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
SMILESCOc1ccc(-c2nnc3n2-c2ccccc2NCC3C)cc1
InChIInChI=1S/C18H18N4O/c1-12-11-19-15-5-3-4-6-16(15)22-17(12)20-21-18(22)13-7-9-14(23-2)10-8-13/h3-10,12,19H,11H2,1-2H3
InChIKeyYVZJPBHLSGROGG-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.47
Rot. Bonds2

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

1-(4-methoxyphenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine (PubChem CID 3041415) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
PubChem CID3041415
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name1-(4-methoxyphenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
SMILESCOc1ccc(-c2nnc3n2-c2ccccc2NCC3C)cc1
InChIInChI=1S/C18H18N4O/c1-12-11-19-15-5-3-4-6-16(15)22-17(12)20-21-18(22)13-7-9-14(23-2)10-8-13/h3-10,12,19H,11H2,1-2H3
InChIKeyYVZJPBHLSGROGG-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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The IUPAC name of 1-(4-methoxyphenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine (CID 3041415) is 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 1-(4-methoxyphenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The canonical SMILES for 1-(4-methoxyphenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine is COc1ccc(-c2nnc3n2-c2ccccc2NCC3C)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The InChIKey is YVZJPBHLSGROGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O/c1-12-11-19-15-5-3-4-6-16(15)22-17(12)20-21-18(22)13-7-9-14(23-2)10-8-13/h3-10,12,19H,11H2,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
1-(4-methoxyphenyl)-4-methyl-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 1-(4-methoxyphenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine is sourced from PubChem (CID 3041415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).