4-bromo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline

C14H17BrN4 — CID 2331437

IUPAC4-bromo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
SMILESBrc1ccc(NCc2nnc3n2CCCCC3)cc1
InChIInChI=1S/C14H17BrN4/c15-11-5-7-12(8-6-11)16-10-14-18-17-13-4-2-1-3-9-19(13)14/h5-8,16H,1-4,9-10H2
InChIKeyYZHDUEWSSUDIRP-UHFFFAOYSA-N
MW321.22 g/mol
LogP3.38
Rot. Bonds3

About 4-bromo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline

4-bromo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline (PubChem CID 2331437) has the molecular formula C14H17BrN4 and a molecular weight of 321.22 g/mol. Its IUPAC name is 4-bromo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
PubChem CID2331437
Molecular FormulaC14H17BrN4
Molecular Weight321.22 g/mol
Exact Mass320.06
IUPAC Name4-bromo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
SMILESBrc1ccc(NCc2nnc3n2CCCCC3)cc1
InChIInChI=1S/C14H17BrN4/c15-11-5-7-12(8-6-11)16-10-14-18-17-13-4-2-1-3-9-19(13)14/h5-8,16H,1-4,9-10H2
InChIKeyYZHDUEWSSUDIRP-UHFFFAOYSA-N
XLogP3.38
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-bromo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline with MolForge

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Related Compounds

3-chloro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 1512170
4-fluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 3398336
4-chloro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 659545
N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 2310790
4-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 2310793
4H-s-Triazolo(4,3-a)(1,5)benzodiazepine, 5,6-dihydro-1,5-dimethyl-
CID 400094
2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 853537
3-[2-(4-phenylpiperazin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 2318726
1-methyl-5,6-dihydro-4H-benzo[b][1,2,4]triazolo[4,3-d][1,4]diazepine
CID 12099554
2-fluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 3737374
2-fluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-ylmethyl)aniline
CID 35754638
3-fluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 4913009

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline?
The IUPAC name of 4-bromo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline (CID 2331437) is 4-bromo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline.
What is the SMILES notation for 4-bromo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline?
The canonical SMILES for 4-bromo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline is Brc1ccc(NCc2nnc3n2CCCCC3)cc1.
What is the InChIKey of 4-bromo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline?
The InChIKey is YZHDUEWSSUDIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4/c15-11-5-7-12(8-6-11)16-10-14-18-17-13-4-2-1-3-9-19(13)14/h5-8,16H,1-4,9-10H2.
What are the key properties of 4-bromo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline?
4-bromo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline has a molecular weight of 321.22 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline is sourced from PubChem (CID 2331437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).