N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(1H-1,2,4-triazol-5-yl)acetamide

C14H16N4O2 — CID 127266589

IUPACN-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(1H-1,2,4-triazol-5-yl)acetamide
SMILESO=C(Cc1ncn[nH]1)NC1CCCOc2ccccc21
InChIInChI=1S/C14H16N4O2/c19-14(8-13-15-9-16-18-13)17-11-5-3-7-20-12-6-2-1-4-10(11)12/h1-2,4,6,9,11H,3,5,7-8H2,(H,17,19)(H,15,16,18)
InChIKeyOQMJVMKPZXYVEF-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.38
Rot. Bonds3

About N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(1H-1,2,4-triazol-5-yl)acetamide

N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(1H-1,2,4-triazol-5-yl)acetamide (PubChem CID 127266589) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(1H-1,2,4-triazol-5-yl)acetamide.

Molecular Properties

Compound NameN-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(1H-1,2,4-triazol-5-yl)acetamide
PubChem CID127266589
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC NameN-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(1H-1,2,4-triazol-5-yl)acetamide
SMILESO=C(Cc1ncn[nH]1)NC1CCCOc2ccccc21
InChIInChI=1S/C14H16N4O2/c19-14(8-13-15-9-16-18-13)17-11-5-3-7-20-12-6-2-1-4-10(11)12/h1-2,4,6,9,11H,3,5,7-8H2,(H,17,19)(H,15,16,18)
InChIKeyOQMJVMKPZXYVEF-UHFFFAOYSA-N
XLogP1.38
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(1H-1,2,4-triazol-5-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide
CID 19694270
N-(3,4-dihydro-2H-chromen-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 17421944
2-[(4R)-3,4-dihydro-2H-chromen-4-yl]-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 96525406
2-(3-hydroxy-4-methylphenyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide
CID 138998260
3-(methylcarbamoylamino)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 125143725
2-[(1R)-cyclopent-2-en-1-yl]-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide
CID 95278359
3-propan-2-yloxy-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 95280912
2-[(1S)-cyclopent-2-en-1-yl]-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide
CID 95278358
3-hydroxy-3-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide
CID 110025166
N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 64511060
2-ethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)benzamide
CID 126787171
N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)cyclohexanecarboxamide
CID 110471677

Frequently Asked Questions

What is the IUPAC name of N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(1H-1,2,4-triazol-5-yl)acetamide?
The IUPAC name of N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(1H-1,2,4-triazol-5-yl)acetamide (CID 127266589) is N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(1H-1,2,4-triazol-5-yl)acetamide.
What is the SMILES notation for N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(1H-1,2,4-triazol-5-yl)acetamide?
The canonical SMILES for N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(1H-1,2,4-triazol-5-yl)acetamide is O=C(Cc1ncn[nH]1)NC1CCCOc2ccccc21.
What is the InChIKey of N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(1H-1,2,4-triazol-5-yl)acetamide?
The InChIKey is OQMJVMKPZXYVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c19-14(8-13-15-9-16-18-13)17-11-5-3-7-20-12-6-2-1-4-10(11)12/h1-2,4,6,9,11H,3,5,7-8H2,(H,17,19)(H,15,16,18).
What are the key properties of N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(1H-1,2,4-triazol-5-yl)acetamide?
N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(1H-1,2,4-triazol-5-yl)acetamide has a molecular weight of 272.31 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(1H-1,2,4-triazol-5-yl)acetamide is sourced from PubChem (CID 127266589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).