2-(4-cyanophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide

C22H21N5O2 — CID 2390955

IUPAC2-(4-cyanophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
SMILESN#Cc1ccc(OCC(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1
InChIInChI=1S/C22H21N5O2/c23-14-16-5-11-19(12-6-16)29-15-21(28)24-18-9-7-17(8-10-18)22-26-25-20-4-2-1-3-13-27(20)22/h5-12H,1-4,13,15H2,(H,24,28)
InChIKeyFCNPREFNABUKQC-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.56
Rot. Bonds5

About 2-(4-cyanophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide

2-(4-cyanophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide (PubChem CID 2390955) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-(4-cyanophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-cyanophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
PubChem CID2390955
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name2-(4-cyanophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
SMILESN#Cc1ccc(OCC(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1
InChIInChI=1S/C22H21N5O2/c23-14-16-5-11-19(12-6-16)29-15-21(28)24-18-9-7-17(8-10-18)22-26-25-20-4-2-1-3-13-27(20)22/h5-12H,1-4,13,15H2,(H,24,28)
InChIKeyFCNPREFNABUKQC-UHFFFAOYSA-N
XLogP3.56
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The IUPAC name of 2-(4-cyanophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide (CID 2390955) is 2-(4-cyanophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide.
What is the SMILES notation for 2-(4-cyanophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The canonical SMILES for 2-(4-cyanophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide is N#Cc1ccc(OCC(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1.
What is the InChIKey of 2-(4-cyanophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The InChIKey is FCNPREFNABUKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c23-14-16-5-11-19(12-6-16)29-15-21(28)24-18-9-7-17(8-10-18)22-26-25-20-4-2-1-3-13-27(20)22/h5-12H,1-4,13,15H2,(H,24,28).
What are the key properties of 2-(4-cyanophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
2-(4-cyanophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide has a molecular weight of 387.44 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide is sourced from PubChem (CID 2390955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).