5-phenyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-2-one

C18H23N5O — CID 136564025

IUPAC5-phenyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-2-one
SMILESO=C1CN(Cc2nnc3n2CCCCC3)C(c2ccccc2)CN1
InChIInChI=1S/C18H23N5O/c24-18-13-22(15(11-19-18)14-7-3-1-4-8-14)12-17-21-20-16-9-5-2-6-10-23(16)17/h1,3-4,7-8,15H,2,5-6,9-13H2,(H,19,24)
InChIKeyRCRHMGHXIZCDDG-UHFFFAOYSA-N
MW325.42 g/mol
LogP1.68
Rot. Bonds3

About 5-phenyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-2-one

5-phenyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-2-one (PubChem CID 136564025) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is 5-phenyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-2-one.

Molecular Properties

Compound Name5-phenyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-2-one
PubChem CID136564025
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name5-phenyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-2-one
SMILESO=C1CN(Cc2nnc3n2CCCCC3)C(c2ccccc2)CN1
InChIInChI=1S/C18H23N5O/c24-18-13-22(15(11-19-18)14-7-3-1-4-8-14)12-17-21-20-16-9-5-2-6-10-23(16)17/h1,3-4,7-8,15H,2,5-6,9-13H2,(H,19,24)
InChIKeyRCRHMGHXIZCDDG-UHFFFAOYSA-N
XLogP1.68
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-2-one?
The IUPAC name of 5-phenyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-2-one (CID 136564025) is 5-phenyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-2-one.
What is the SMILES notation for 5-phenyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-2-one?
The canonical SMILES for 5-phenyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-2-one is O=C1CN(Cc2nnc3n2CCCCC3)C(c2ccccc2)CN1.
What is the InChIKey of 5-phenyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-2-one?
The InChIKey is RCRHMGHXIZCDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c24-18-13-22(15(11-19-18)14-7-3-1-4-8-14)12-17-21-20-16-9-5-2-6-10-23(16)17/h1,3-4,7-8,15H,2,5-6,9-13H2,(H,19,24).
What are the key properties of 5-phenyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-2-one?
5-phenyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-2-one has a molecular weight of 325.42 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-2-one is sourced from PubChem (CID 136564025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).