3-phenyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-6,11-dihydro-5H-benzo[b][1]benzazepin-2-amine

C24H23N5 — CID 156868282

IUPAC3-phenyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-6,11-dihydro-5H-benzo[b][1]benzazepin-2-amine
SMILESc1ccc(-c2cc3c(cc2NCCn2cncn2)Nc2ccccc2CC3)cc1
InChIInChI=1S/C24H23N5/c1-2-6-18(7-3-1)21-14-20-11-10-19-8-4-5-9-22(19)28-23(20)15-24(21)26-12-13-29-17-25-16-27-29/h1-9,14-17,26,28H,10-13H2
InChIKeyYKQOUMKCFGQDFD-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.90
Rot. Bonds5

About 3-phenyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-6,11-dihydro-5H-benzo[b][1]benzazepin-2-amine

3-phenyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-6,11-dihydro-5H-benzo[b][1]benzazepin-2-amine (PubChem CID 156868282) has the molecular formula C24H23N5 and a molecular weight of 381.48 g/mol. Its IUPAC name is 3-phenyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-6,11-dihydro-5H-benzo[b][1]benzazepin-2-amine.

Molecular Properties

Compound Name3-phenyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-6,11-dihydro-5H-benzo[b][1]benzazepin-2-amine
PubChem CID156868282
Molecular FormulaC24H23N5
Molecular Weight381.48 g/mol
Exact Mass381.20
IUPAC Name3-phenyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-6,11-dihydro-5H-benzo[b][1]benzazepin-2-amine
SMILESc1ccc(-c2cc3c(cc2NCCn2cncn2)Nc2ccccc2CC3)cc1
InChIInChI=1S/C24H23N5/c1-2-6-18(7-3-1)21-14-20-11-10-19-8-4-5-9-22(19)28-23(20)15-24(21)26-12-13-29-17-25-16-27-29/h1-9,14-17,26,28H,10-13H2
InChIKeyYKQOUMKCFGQDFD-UHFFFAOYSA-N
XLogP4.90
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-6,11-dihydro-5H-benzo[b][1]benzazepin-2-amine?
The IUPAC name of 3-phenyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-6,11-dihydro-5H-benzo[b][1]benzazepin-2-amine (CID 156868282) is 3-phenyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-6,11-dihydro-5H-benzo[b][1]benzazepin-2-amine.
What is the SMILES notation for 3-phenyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-6,11-dihydro-5H-benzo[b][1]benzazepin-2-amine?
The canonical SMILES for 3-phenyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-6,11-dihydro-5H-benzo[b][1]benzazepin-2-amine is c1ccc(-c2cc3c(cc2NCCn2cncn2)Nc2ccccc2CC3)cc1.
What is the InChIKey of 3-phenyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-6,11-dihydro-5H-benzo[b][1]benzazepin-2-amine?
The InChIKey is YKQOUMKCFGQDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5/c1-2-6-18(7-3-1)21-14-20-11-10-19-8-4-5-9-22(19)28-23(20)15-24(21)26-12-13-29-17-25-16-27-29/h1-9,14-17,26,28H,10-13H2.
What are the key properties of 3-phenyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-6,11-dihydro-5H-benzo[b][1]benzazepin-2-amine?
3-phenyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-6,11-dihydro-5H-benzo[b][1]benzazepin-2-amine has a molecular weight of 381.48 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-6,11-dihydro-5H-benzo[b][1]benzazepin-2-amine is sourced from PubChem (CID 156868282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).