8-[4-[(2-bromophenyl)methyl]-1,4-diazepan-1-yl]-3-ethyl-[1,2,4]triazolo[4,3-a]pyrazine

C19H23BrN6 — CID 171327374

IUPAC8-[4-[(2-bromophenyl)methyl]-1,4-diazepan-1-yl]-3-ethyl-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCCc1nnc2c(N3CCCN(Cc4ccccc4Br)CC3)nccn12
InChIInChI=1S/C19H23BrN6/c1-2-17-22-23-19-18(21-8-11-26(17)19)25-10-5-9-24(12-13-25)14-15-6-3-4-7-16(15)20/h3-4,6-8,11H,2,5,9-10,12-14H2,1H3
InChIKeyNCLTUXMGWBJKSK-UHFFFAOYSA-N
MW415.34 g/mol
LogP3.16
Rot. Bonds4

About 8-[4-[(2-bromophenyl)methyl]-1,4-diazepan-1-yl]-3-ethyl-[1,2,4]triazolo[4,3-a]pyrazine

8-[4-[(2-bromophenyl)methyl]-1,4-diazepan-1-yl]-3-ethyl-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 171327374) has the molecular formula C19H23BrN6 and a molecular weight of 415.34 g/mol. Its IUPAC name is 8-[4-[(2-bromophenyl)methyl]-1,4-diazepan-1-yl]-3-ethyl-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name8-[4-[(2-bromophenyl)methyl]-1,4-diazepan-1-yl]-3-ethyl-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID171327374
Molecular FormulaC19H23BrN6
Molecular Weight415.34 g/mol
Exact Mass414.12
IUPAC Name8-[4-[(2-bromophenyl)methyl]-1,4-diazepan-1-yl]-3-ethyl-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCCc1nnc2c(N3CCCN(Cc4ccccc4Br)CC3)nccn12
InChIInChI=1S/C19H23BrN6/c1-2-17-22-23-19-18(21-8-11-26(17)19)25-10-5-9-24(12-13-25)14-15-6-3-4-7-16(15)20/h3-4,6-8,11H,2,5,9-10,12-14H2,1H3
InChIKeyNCLTUXMGWBJKSK-UHFFFAOYSA-N
XLogP3.16
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.34
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[(2-bromophenyl)methyl]-1,4-diazepan-1-yl]-3-ethyl-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 8-[4-[(2-bromophenyl)methyl]-1,4-diazepan-1-yl]-3-ethyl-[1,2,4]triazolo[4,3-a]pyrazine (CID 171327374) is 8-[4-[(2-bromophenyl)methyl]-1,4-diazepan-1-yl]-3-ethyl-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 8-[4-[(2-bromophenyl)methyl]-1,4-diazepan-1-yl]-3-ethyl-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 8-[4-[(2-bromophenyl)methyl]-1,4-diazepan-1-yl]-3-ethyl-[1,2,4]triazolo[4,3-a]pyrazine is CCc1nnc2c(N3CCCN(Cc4ccccc4Br)CC3)nccn12.
What is the InChIKey of 8-[4-[(2-bromophenyl)methyl]-1,4-diazepan-1-yl]-3-ethyl-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is NCLTUXMGWBJKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN6/c1-2-17-22-23-19-18(21-8-11-26(17)19)25-10-5-9-24(12-13-25)14-15-6-3-4-7-16(15)20/h3-4,6-8,11H,2,5,9-10,12-14H2,1H3.
What are the key properties of 8-[4-[(2-bromophenyl)methyl]-1,4-diazepan-1-yl]-3-ethyl-[1,2,4]triazolo[4,3-a]pyrazine?
8-[4-[(2-bromophenyl)methyl]-1,4-diazepan-1-yl]-3-ethyl-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 415.34 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(2-bromophenyl)methyl]-1,4-diazepan-1-yl]-3-ethyl-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 171327374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).