3-[2-(4-phenylpiperazin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C19H27N5 — CID 2318726

IUPAC3-[2-(4-phenylpiperazin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1ccc(N2CCN(CCc3nnc4n3CCCCC4)CC2)cc1
InChIInChI=1S/C19H27N5/c1-3-7-17(8-4-1)23-15-13-22(14-16-23)12-10-19-21-20-18-9-5-2-6-11-24(18)19/h1,3-4,7-8H,2,5-6,9-16H2
InChIKeyICAHWNSHPJLJKZ-UHFFFAOYSA-N
MW325.46 g/mol
LogP2.37
Rot. Bonds4

About 3-[2-(4-phenylpiperazin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-[2-(4-phenylpiperazin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 2318726) has the molecular formula C19H27N5 and a molecular weight of 325.46 g/mol. Its IUPAC name is 3-[2-(4-phenylpiperazin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[2-(4-phenylpiperazin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID2318726
Molecular FormulaC19H27N5
Molecular Weight325.46 g/mol
Exact Mass325.23
IUPAC Name3-[2-(4-phenylpiperazin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1ccc(N2CCN(CCc3nnc4n3CCCCC4)CC2)cc1
InChIInChI=1S/C19H27N5/c1-3-7-17(8-4-1)23-15-13-22(14-16-23)12-10-19-21-20-18-9-5-2-6-11-24(18)19/h1,3-4,7-8H,2,5-6,9-16H2
InChIKeyICAHWNSHPJLJKZ-UHFFFAOYSA-N
XLogP2.37
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-phenylpiperazin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-[2-(4-phenylpiperazin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 2318726) is 3-[2-(4-phenylpiperazin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-[2-(4-phenylpiperazin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[2-(4-phenylpiperazin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is c1ccc(N2CCN(CCc3nnc4n3CCCCC4)CC2)cc1.
What is the InChIKey of 3-[2-(4-phenylpiperazin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is ICAHWNSHPJLJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5/c1-3-7-17(8-4-1)23-15-13-22(14-16-23)12-10-19-21-20-18-9-5-2-6-11-24(18)19/h1,3-4,7-8H,2,5-6,9-16H2.
What are the key properties of 3-[2-(4-phenylpiperazin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[2-(4-phenylpiperazin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 325.46 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-phenylpiperazin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 2318726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).