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

C17H16N4 — CID 67170059

IUPAC(4R)-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
SMILESC[C@@H]1CNc2ccccc2-n2c(-c3ccccc3)nnc21
InChIInChI=1S/C17H16N4/c1-12-11-18-14-9-5-6-10-15(14)21-16(12)19-20-17(21)13-7-3-2-4-8-13/h2-10,12,18H,11H2,1H3/t12-/m1/s1
InChIKeyWAWZZDHGRORXMH-GFCCVEGCSA-N
MW276.34 g/mol
LogP3.46
Rot. Bonds1

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

(4R)-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine (PubChem CID 67170059) has the molecular formula C17H16N4 and a molecular weight of 276.34 g/mol. Its IUPAC name is (4R)-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine.

Molecular Properties

Compound Name(4R)-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
PubChem CID67170059
Molecular FormulaC17H16N4
Molecular Weight276.34 g/mol
Exact Mass276.14
IUPAC Name(4R)-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
SMILESC[C@@H]1CNc2ccccc2-n2c(-c3ccccc3)nnc21
InChIInChI=1S/C17H16N4/c1-12-11-18-14-9-5-6-10-15(14)21-16(12)19-20-17(21)13-7-3-2-4-8-13/h2-10,12,18H,11H2,1H3/t12-/m1/s1
InChIKeyWAWZZDHGRORXMH-GFCCVEGCSA-N
XLogP3.46
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The IUPAC name of (4R)-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine (CID 67170059) is (4R)-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine.
What is the SMILES notation for (4R)-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The canonical SMILES for (4R)-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine is C[C@@H]1CNc2ccccc2-n2c(-c3ccccc3)nnc21.
What is the InChIKey of (4R)-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The InChIKey is WAWZZDHGRORXMH-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H16N4/c1-12-11-18-14-9-5-6-10-15(14)21-16(12)19-20-17(21)13-7-3-2-4-8-13/h2-10,12,18H,11H2,1H3/t12-/m1/s1.
What are the key properties of (4R)-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
(4R)-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine has a molecular weight of 276.34 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine is sourced from PubChem (CID 67170059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).