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

C22H24N4O2 — CID 33124080

IUPACN-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-phenoxyacetamide
SMILESCc1ccc(-c2nnc3n2CCCCC3)cc1NC(=O)COc1ccccc1
InChIInChI=1S/C22H24N4O2/c1-16-11-12-17(22-25-24-20-10-6-3-7-13-26(20)22)14-19(16)23-21(27)15-28-18-8-4-2-5-9-18/h2,4-5,8-9,11-12,14H,3,6-7,10,13,15H2,1H3,(H,23,27)
InChIKeyIIJNROZFWKIGLK-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.00
Rot. Bonds5

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

N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-phenoxyacetamide (PubChem CID 33124080) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-phenoxyacetamide
PubChem CID33124080
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC NameN-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-phenoxyacetamide
SMILESCc1ccc(-c2nnc3n2CCCCC3)cc1NC(=O)COc1ccccc1
InChIInChI=1S/C22H24N4O2/c1-16-11-12-17(22-25-24-20-10-6-3-7-13-26(20)22)14-19(16)23-21(27)15-28-18-8-4-2-5-9-18/h2,4-5,8-9,11-12,14H,3,6-7,10,13,15H2,1H3,(H,23,27)
InChIKeyIIJNROZFWKIGLK-UHFFFAOYSA-N
XLogP4.00
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-(phenoxymethyl)furan-2-carboxamide
CID 35014079
N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-phenylsulfanylpropanamide
CID 35011190
N-phenyl-2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenoxy]acetamide
CID 91889129
2-(cyclopropylmethylamino)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide;dihydrochloride
CID 119842661
N-(3-chloro-2-methylphenyl)-2-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenoxy]acetamide
CID 175667134
2-(2,3-dihydro-1H-inden-5-yl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 55545741
2-(3,5-dimethylphenoxy)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 8960822
N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-2-ylpropanamide
CID 35015279
2-(4-tert-butylphenoxy)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 9344304
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
3-(1H-benzimidazol-2-yl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 35021005
4-ethoxy-3-methyl-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 86938065

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-phenoxyacetamide?
The IUPAC name of N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-phenoxyacetamide (CID 33124080) is N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-phenoxyacetamide?
The canonical SMILES for N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-phenoxyacetamide is Cc1ccc(-c2nnc3n2CCCCC3)cc1NC(=O)COc1ccccc1.
What is the InChIKey of N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-phenoxyacetamide?
The InChIKey is IIJNROZFWKIGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-16-11-12-17(22-25-24-20-10-6-3-7-13-26(20)22)14-19(16)23-21(27)15-28-18-8-4-2-5-9-18/h2,4-5,8-9,11-12,14H,3,6-7,10,13,15H2,1H3,(H,23,27).
What are the key properties of N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-phenoxyacetamide?
N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-phenoxyacetamide has a molecular weight of 376.46 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-phenoxyacetamide is sourced from PubChem (CID 33124080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).