(2R)-4-(4-bromophenoxy)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanenitrile

C17H17BrN4O2 — CID 2315388

IUPAC(2R)-4-(4-bromophenoxy)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanenitrile
SMILESN#C[C@@H](C(=O)COc1ccc(Br)cc1)c1nnc2n1CCCCC2
InChIInChI=1S/C17H17BrN4O2/c18-12-5-7-13(8-6-12)24-11-15(23)14(10-19)17-21-20-16-4-2-1-3-9-22(16)17/h5-8,14H,1-4,9,11H2/t14-/m0/s1
InChIKeyBGOUUBZRRRFJDV-AWEZNQCLSA-N
MW389.25 g/mol
LogP3.02
Rot. Bonds5

About (2R)-4-(4-bromophenoxy)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanenitrile

(2R)-4-(4-bromophenoxy)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanenitrile (PubChem CID 2315388) has the molecular formula C17H17BrN4O2 and a molecular weight of 389.25 g/mol. Its IUPAC name is (2R)-4-(4-bromophenoxy)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanenitrile.

Molecular Properties

Compound Name(2R)-4-(4-bromophenoxy)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanenitrile
PubChem CID2315388
Molecular FormulaC17H17BrN4O2
Molecular Weight389.25 g/mol
Exact Mass388.05
IUPAC Name(2R)-4-(4-bromophenoxy)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanenitrile
SMILESN#C[C@@H](C(=O)COc1ccc(Br)cc1)c1nnc2n1CCCCC2
InChIInChI=1S/C17H17BrN4O2/c18-12-5-7-13(8-6-12)24-11-15(23)14(10-19)17-21-20-16-4-2-1-3-9-22(16)17/h5-8,14H,1-4,9,11H2/t14-/m0/s1
InChIKeyBGOUUBZRRRFJDV-AWEZNQCLSA-N
XLogP3.02
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R)-4-(4-bromophenoxy)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanenitrile with MolForge

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Related Compounds

(2R)-4-chloro-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanenitrile
CID 7128793
(2S)-4-chloro-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanenitrile
CID 7128794
(2S)-4-(2,3-dihydro-1H-inden-5-yl)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanenitrile
CID 95272936
(2R)-5,5-dimethyl-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)hexanenitrile
CID 94870557
(2R)-3-cyclopropyl-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile
CID 94870560
5-(2,6-difluorophenyl)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pentanenitrile
CID 51099361
3-oxo-4-(2-oxo-1-pyridinyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanenitrile
CID 47029321
(2S,5S)-5-(4-fluorophenyl)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)hexanenitrile
CID 94810461
2-(4-bromophenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 16583420
N-(4-bromophenyl)-2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenoxy]acetamide
CID 91889127
3-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile
CID 86947866
3-[3-[(6-methylimidazo[1,2-a]pyridin-2-yl)methoxy]phenyl]-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile
CID 112844370

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-bromophenoxy)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanenitrile?
The IUPAC name of (2R)-4-(4-bromophenoxy)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanenitrile (CID 2315388) is (2R)-4-(4-bromophenoxy)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanenitrile.
What is the SMILES notation for (2R)-4-(4-bromophenoxy)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanenitrile?
The canonical SMILES for (2R)-4-(4-bromophenoxy)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanenitrile is N#C[C@@H](C(=O)COc1ccc(Br)cc1)c1nnc2n1CCCCC2.
What is the InChIKey of (2R)-4-(4-bromophenoxy)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanenitrile?
The InChIKey is BGOUUBZRRRFJDV-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H17BrN4O2/c18-12-5-7-13(8-6-12)24-11-15(23)14(10-19)17-21-20-16-4-2-1-3-9-22(16)17/h5-8,14H,1-4,9,11H2/t14-/m0/s1.
What are the key properties of (2R)-4-(4-bromophenoxy)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanenitrile?
(2R)-4-(4-bromophenoxy)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanenitrile has a molecular weight of 389.25 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-bromophenoxy)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanenitrile is sourced from PubChem (CID 2315388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).