3-benzyl-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C20H21N3 — CID 162636365

IUPAC3-benzyl-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1ccc(Cc2nnc3n2CCC(c2ccccc2)CC3)cc1
InChIInChI=1S/C20H21N3/c1-3-7-16(8-4-1)15-20-22-21-19-12-11-18(13-14-23(19)20)17-9-5-2-6-10-17/h1-10,18H,11-15H2
InChIKeyIAEXEFCWEGPAEP-UHFFFAOYSA-N
MW303.41 g/mol
LogP3.99
Rot. Bonds3

About 3-benzyl-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-benzyl-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 162636365) has the molecular formula C20H21N3 and a molecular weight of 303.41 g/mol. Its IUPAC name is 3-benzyl-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-benzyl-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID162636365
Molecular FormulaC20H21N3
Molecular Weight303.41 g/mol
Exact Mass303.17
IUPAC Name3-benzyl-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1ccc(Cc2nnc3n2CCC(c2ccccc2)CC3)cc1
InChIInChI=1S/C20H21N3/c1-3-7-16(8-4-1)15-20-22-21-19-12-11-18(13-14-23(19)20)17-9-5-2-6-10-17/h1-10,18H,11-15H2
InChIKeyIAEXEFCWEGPAEP-UHFFFAOYSA-N
XLogP3.99
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-benzyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 657668
3-methyl-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 157015653
3-(imidazol-1-ylmethyl)-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 157012171
3-benzyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-ol
CID 117151561
7-phenyl-3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 157015925
1-benzyl-4-(4-phenylpiperidin-1-yl)phthalazine
CID 25066929
3-benzyl-7-[(3-cyclopropyl-1-methylpyrazol-4-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 136568465
7-methyl-3-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 117151565
5-[(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-2-phenyl-1,3-thiazole
CID 42423475
3-benzyl-7-(1H-pyrrolo[2,3-b]pyridin-6-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 56895660
4-phenyl-1-(2-phenylethyl)piperidine
CID 54327803
3-[(3-fluorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 117151577

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-benzyl-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 162636365) is 3-benzyl-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-benzyl-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-benzyl-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is c1ccc(Cc2nnc3n2CCC(c2ccccc2)CC3)cc1.
What is the InChIKey of 3-benzyl-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is IAEXEFCWEGPAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3/c1-3-7-16(8-4-1)15-20-22-21-19-12-11-18(13-14-23(19)20)17-9-5-2-6-10-17/h1-10,18H,11-15H2.
What are the key properties of 3-benzyl-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-benzyl-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 303.41 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 162636365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).