3-[(5-bromo-3-propan-2-ylpyrazol-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C14H20BrN5 — CID 136560748

IUPAC3-[(5-bromo-3-propan-2-ylpyrazol-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCC(C)c1cc(Br)n(Cc2nnc3n2CCCCC3)n1
InChIInChI=1S/C14H20BrN5/c1-10(2)11-8-12(15)20(18-11)9-14-17-16-13-6-4-3-5-7-19(13)14/h8,10H,3-7,9H2,1-2H3
InChIKeyFRCDNGNNGQKDSF-UHFFFAOYSA-N
MW338.25 g/mol
LogP3.14
Rot. Bonds3

About 3-[(5-bromo-3-propan-2-ylpyrazol-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-[(5-bromo-3-propan-2-ylpyrazol-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 136560748) has the molecular formula C14H20BrN5 and a molecular weight of 338.25 g/mol. Its IUPAC name is 3-[(5-bromo-3-propan-2-ylpyrazol-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[(5-bromo-3-propan-2-ylpyrazol-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID136560748
Molecular FormulaC14H20BrN5
Molecular Weight338.25 g/mol
Exact Mass337.09
IUPAC Name3-[(5-bromo-3-propan-2-ylpyrazol-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCC(C)c1cc(Br)n(Cc2nnc3n2CCCCC3)n1
InChIInChI=1S/C14H20BrN5/c1-10(2)11-8-12(15)20(18-11)9-14-17-16-13-6-4-3-5-7-19(13)14/h8,10H,3-7,9H2,1-2H3
InChIKeyFRCDNGNNGQKDSF-UHFFFAOYSA-N
XLogP3.14
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(5-bromo-3-propan-2-ylpyrazol-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine with MolForge

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Related Compounds

3-[(3,5-dibromopyrazol-1-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 107078584
3-[(3,5-dimethylpyrazol-1-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 113220710
3-[(2-propan-2-ylimidazol-1-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 113361809
5-propan-2-yl-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)triazole-4-carboxylic acid
CID 107078659
1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-2-amine
CID 43356761
3-[[(2R)-2-(2-methylpropyl)azepan-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 100620701
3-(chloromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 66489687
1-propan-2-yl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)imidazol-2-one
CID 107078733
3-(2,2-dimethylpropyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 146137274
1-[5-bromo-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]ethanamine
CID 107076656
N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propan-2-amine
CID 81057329
2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-1-amine
CID 81073221

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-3-propan-2-ylpyrazol-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-[(5-bromo-3-propan-2-ylpyrazol-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 136560748) is 3-[(5-bromo-3-propan-2-ylpyrazol-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-[(5-bromo-3-propan-2-ylpyrazol-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[(5-bromo-3-propan-2-ylpyrazol-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is CC(C)c1cc(Br)n(Cc2nnc3n2CCCCC3)n1.
What is the InChIKey of 3-[(5-bromo-3-propan-2-ylpyrazol-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is FRCDNGNNGQKDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN5/c1-10(2)11-8-12(15)20(18-11)9-14-17-16-13-6-4-3-5-7-19(13)14/h8,10H,3-7,9H2,1-2H3.
What are the key properties of 3-[(5-bromo-3-propan-2-ylpyrazol-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[(5-bromo-3-propan-2-ylpyrazol-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 338.25 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-3-propan-2-ylpyrazol-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 136560748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).