2-[2-[(9-bromo-1-methyl-3,5,6,7-tetrahydro-2H-triazolo[5,1-a][2]benzazepin-7-yl)amino]phenyl]acetonitrile

C20H20BrN5 — CID 155043698

IUPAC2-[2-[(9-bromo-1-methyl-3,5,6,7-tetrahydro-2H-triazolo[5,1-a][2]benzazepin-7-yl)amino]phenyl]acetonitrile
SMILESCC1=C2c3ccc(Br)cc3C(Nc3ccccc3CC#N)CCN2NN1
InChIInChI=1S/C20H20BrN5/c1-13-20-16-7-6-15(21)12-17(16)19(9-11-26(20)25-24-13)23-18-5-3-2-4-14(18)8-10-22/h2-7,12,19,23-25H,8-9,11H2,1H3
InChIKeyHQIWBBUYWQVCEL-UHFFFAOYSA-N
MW410.32 g/mol
LogP4.09
Rot. Bonds3

About 2-[2-[(9-bromo-1-methyl-3,5,6,7-tetrahydro-2H-triazolo[5,1-a][2]benzazepin-7-yl)amino]phenyl]acetonitrile

2-[2-[(9-bromo-1-methyl-3,5,6,7-tetrahydro-2H-triazolo[5,1-a][2]benzazepin-7-yl)amino]phenyl]acetonitrile (PubChem CID 155043698) has the molecular formula C20H20BrN5 and a molecular weight of 410.32 g/mol. Its IUPAC name is 2-[2-[(9-bromo-1-methyl-3,5,6,7-tetrahydro-2H-triazolo[5,1-a][2]benzazepin-7-yl)amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-[(9-bromo-1-methyl-3,5,6,7-tetrahydro-2H-triazolo[5,1-a][2]benzazepin-7-yl)amino]phenyl]acetonitrile
PubChem CID155043698
Molecular FormulaC20H20BrN5
Molecular Weight410.32 g/mol
Exact Mass409.09
IUPAC Name2-[2-[(9-bromo-1-methyl-3,5,6,7-tetrahydro-2H-triazolo[5,1-a][2]benzazepin-7-yl)amino]phenyl]acetonitrile
SMILESCC1=C2c3ccc(Br)cc3C(Nc3ccccc3CC#N)CCN2NN1
InChIInChI=1S/C20H20BrN5/c1-13-20-16-7-6-15(21)12-17(16)19(9-11-26(20)25-24-13)23-18-5-3-2-4-14(18)8-10-22/h2-7,12,19,23-25H,8-9,11H2,1H3
InChIKeyHQIWBBUYWQVCEL-UHFFFAOYSA-N
XLogP4.09
TPSA63.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.32
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(9-bromo-1-methyl-3,5,6,7-tetrahydro-2H-triazolo[5,1-a][2]benzazepin-7-yl)amino]phenyl]acetonitrile?
The IUPAC name of 2-[2-[(9-bromo-1-methyl-3,5,6,7-tetrahydro-2H-triazolo[5,1-a][2]benzazepin-7-yl)amino]phenyl]acetonitrile (CID 155043698) is 2-[2-[(9-bromo-1-methyl-3,5,6,7-tetrahydro-2H-triazolo[5,1-a][2]benzazepin-7-yl)amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-[(9-bromo-1-methyl-3,5,6,7-tetrahydro-2H-triazolo[5,1-a][2]benzazepin-7-yl)amino]phenyl]acetonitrile?
The canonical SMILES for 2-[2-[(9-bromo-1-methyl-3,5,6,7-tetrahydro-2H-triazolo[5,1-a][2]benzazepin-7-yl)amino]phenyl]acetonitrile is CC1=C2c3ccc(Br)cc3C(Nc3ccccc3CC#N)CCN2NN1.
What is the InChIKey of 2-[2-[(9-bromo-1-methyl-3,5,6,7-tetrahydro-2H-triazolo[5,1-a][2]benzazepin-7-yl)amino]phenyl]acetonitrile?
The InChIKey is HQIWBBUYWQVCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5/c1-13-20-16-7-6-15(21)12-17(16)19(9-11-26(20)25-24-13)23-18-5-3-2-4-14(18)8-10-22/h2-7,12,19,23-25H,8-9,11H2,1H3.
What are the key properties of 2-[2-[(9-bromo-1-methyl-3,5,6,7-tetrahydro-2H-triazolo[5,1-a][2]benzazepin-7-yl)amino]phenyl]acetonitrile?
2-[2-[(9-bromo-1-methyl-3,5,6,7-tetrahydro-2H-triazolo[5,1-a][2]benzazepin-7-yl)amino]phenyl]acetonitrile has a molecular weight of 410.32 g/mol, XLogP of 4.09, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(9-bromo-1-methyl-3,5,6,7-tetrahydro-2H-triazolo[5,1-a][2]benzazepin-7-yl)amino]phenyl]acetonitrile is sourced from PubChem (CID 155043698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).