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

C19H26N4O3 — CID 134040334

IUPACN-[1-(4-ethoxyphenyl)ethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
SMILESCCOc1ccc(C(C)NC(=O)Cn2nc3n(c2=O)CCCCC3)cc1
InChIInChI=1S/C19H26N4O3/c1-3-26-16-10-8-15(9-11-16)14(2)20-18(24)13-23-19(25)22-12-6-4-5-7-17(22)21-23/h8-11,14H,3-7,12-13H2,1-2H3,(H,20,24)
InChIKeyPPXAYTVNIUFHCL-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.05
Rot. Bonds6

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

N-[1-(4-ethoxyphenyl)ethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide (PubChem CID 134040334) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is N-[1-(4-ethoxyphenyl)ethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide.

Molecular Properties

Compound NameN-[1-(4-ethoxyphenyl)ethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
PubChem CID134040334
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC NameN-[1-(4-ethoxyphenyl)ethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
SMILESCCOc1ccc(C(C)NC(=O)Cn2nc3n(c2=O)CCCCC3)cc1
InChIInChI=1S/C19H26N4O3/c1-3-26-16-10-8-15(9-11-16)14(2)20-18(24)13-23-19(25)22-12-6-4-5-7-17(22)21-23/h8-11,14H,3-7,12-13H2,1-2H3,(H,20,24)
InChIKeyPPXAYTVNIUFHCL-UHFFFAOYSA-N
XLogP2.05
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-(4-ethoxyphenyl)ethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide with MolForge

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Related Compounds

N-benzhydryl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 17420439
N-(2-methyl-4-oxopentan-3-yl)-2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide
CID 62936485
N-[2-(dimethylamino)-1-phenylethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 86925602
N-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 25342259
N-(2-hydroxypropyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 110886642
N-(2-ethyl-1-thiophen-2-ylbutyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 55904295
2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-prop-2-ynylacetamide
CID 79501630
(2-propan-2-ylphenyl) 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetate
CID 86925316
N-[4-(diethylamino)phenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 39126180
ethyl 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetate
CID 62936981
2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]acetamide
CID 42951570
ethyl 3-oxo-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate
CID 63897020

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethoxyphenyl)ethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
The IUPAC name of N-[1-(4-ethoxyphenyl)ethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide (CID 134040334) is N-[1-(4-ethoxyphenyl)ethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide.
What is the SMILES notation for N-[1-(4-ethoxyphenyl)ethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
The canonical SMILES for N-[1-(4-ethoxyphenyl)ethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide is CCOc1ccc(C(C)NC(=O)Cn2nc3n(c2=O)CCCCC3)cc1.
What is the InChIKey of N-[1-(4-ethoxyphenyl)ethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
The InChIKey is PPXAYTVNIUFHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-3-26-16-10-8-15(9-11-16)14(2)20-18(24)13-23-19(25)22-12-6-4-5-7-17(22)21-23/h8-11,14H,3-7,12-13H2,1-2H3,(H,20,24).
What are the key properties of N-[1-(4-ethoxyphenyl)ethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
N-[1-(4-ethoxyphenyl)ethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide has a molecular weight of 358.44 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethoxyphenyl)ethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide is sourced from PubChem (CID 134040334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).