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

C22H21N5O2 — CID 2426912

IUPAC2-(2-cyanophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
SMILESN#Cc1ccccc1OCC(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C22H21N5O2/c23-14-17-6-3-4-7-19(17)29-15-21(28)24-18-11-9-16(10-12-18)22-26-25-20-8-2-1-5-13-27(20)22/h3-4,6-7,9-12H,1-2,5,8,13,15H2,(H,24,28)
InChIKeyOTOLTBWMWRKBOK-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.56
Rot. Bonds5

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

2-(2-cyanophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide (PubChem CID 2426912) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-(2-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-(2-cyanophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
PubChem CID2426912
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name2-(2-cyanophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
SMILESN#Cc1ccccc1OCC(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C22H21N5O2/c23-14-17-6-3-4-7-19(17)29-15-21(28)24-18-11-9-16(10-12-18)22-26-25-20-8-2-1-5-13-27(20)22/h3-4,6-7,9-12H,1-2,5,8,13,15H2,(H,24,28)
InChIKeyOTOLTBWMWRKBOK-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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Related Compounds

2-(2-methylphenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 2122222
N-phenyl-2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenoxy]acetamide
CID 91889129
2-(2-cyanophenoxy)-N-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]acetamide
CID 43992610
2-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 2366584
N-(4-bromophenyl)-2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenoxy]acetamide
CID 91889127
2-amino-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 119264296
2-(4-formyl-2-methoxyphenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 9468345
2-(2,5-dimethylphenoxy)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 18290334
2-(methylamino)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]acetamide
CID 120704440
(3S)-3-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide
CID 7719778
2-(4-bromophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 4810917
2-(2-cyanophenoxy)-N-[4-(phenylcarbamoylamino)phenyl]acetamide
CID 18231496

Frequently Asked Questions

What is the IUPAC name of 2-(2-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-(2-cyanophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide (CID 2426912) is 2-(2-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-(2-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-(2-cyanophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide is N#Cc1ccccc1OCC(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1.
What is the InChIKey of 2-(2-cyanophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The InChIKey is OTOLTBWMWRKBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c23-14-17-6-3-4-7-19(17)29-15-21(28)24-18-11-9-16(10-12-18)22-26-25-20-8-2-1-5-13-27(20)22/h3-4,6-7,9-12H,1-2,5,8,13,15H2,(H,24,28).
What are the key properties of 2-(2-cyanophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
2-(2-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-(2-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 2426912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).