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

C17H23N5O2 — CID 75526892

IUPACN-[4-(dimethylamino)phenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
SMILESCN(C)c1ccc(NC(=O)Cn2nc3n(c2=O)CCCCC3)cc1
InChIInChI=1S/C17H23N5O2/c1-20(2)14-9-7-13(8-10-14)18-16(23)12-22-17(24)21-11-5-3-4-6-15(21)19-22/h7-10H,3-6,11-12H2,1-2H3,(H,18,23)
InChIKeyPDRGHZWXKYCHRF-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.48
Rot. Bonds4

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

N-[4-(dimethylamino)phenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide (PubChem CID 75526892) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)phenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
PubChem CID75526892
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC NameN-[4-(dimethylamino)phenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
SMILESCN(C)c1ccc(NC(=O)Cn2nc3n(c2=O)CCCCC3)cc1
InChIInChI=1S/C17H23N5O2/c1-20(2)14-9-7-13(8-10-14)18-16(23)12-22-17(24)21-11-5-3-4-6-15(21)19-22/h7-10H,3-6,11-12H2,1-2H3,(H,18,23)
InChIKeyPDRGHZWXKYCHRF-UHFFFAOYSA-N
XLogP1.48
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)azepane-1-carboxamide
CID 649210
6-methyl-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazine-3,8(2H,7H)-dione
CID 137647102
N-Methyl-2-{3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-A]pyridin-2-YL}-N-phenylacetamide
CID 110876303
N-(3-fluoro-4-methylphenyl)-2-{3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-2-yl}acetamide
CID 16231274
N-(4-fluorophenyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 17408121
N-(3-fluorophenyl)-2-{3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-2-yl}acetamide
CID 17502665
2-{3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-2-yl}-N-[4-(trifluoromethyl)phenyl]acetamide
CID 17527096
N-(3-chloro-4-fluorophenyl)-2-{3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-2-yl}acetamide
CID 24251076
N-(2,3-dimethylphenyl)-2-{3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-2-yl}acetamide
CID 25596117
2-[7-(4-fluoroanilino)-3-oxo[1,2,4]triazolo[4,3-a]pyrimidin-2(3H)-yl]-N~1~-propylacetamide
CID 49667186
2-[7-(4-fluoroanilino)-3-oxo[1,2,4]triazolo[4,3-a]pyrimidin-2(3H)-yl]-N~1~-isopropylacetamide
CID 49667187
N-(Butan-2-YL)-2-{7-[(4-fluorophenyl)amino]-3-oxo-2H,3H-[1,2,4]triazolo[4,3-A]pyrimidin-2-YL}acetamide
CID 53201537

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)phenyl]-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-[4-(dimethylamino)phenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide (CID 75526892) is N-[4-(dimethylamino)phenyl]-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-[4-(dimethylamino)phenyl]-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-[4-(dimethylamino)phenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide is CN(C)c1ccc(NC(=O)Cn2nc3n(c2=O)CCCCC3)cc1.
What is the InChIKey of N-[4-(dimethylamino)phenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
The InChIKey is PDRGHZWXKYCHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-20(2)14-9-7-13(8-10-14)18-16(23)12-22-17(24)21-11-5-3-4-6-15(21)19-22/h7-10H,3-6,11-12H2,1-2H3,(H,18,23).
What are the key properties of N-[4-(dimethylamino)phenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
N-[4-(dimethylamino)phenyl]-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 329.40 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)phenyl]-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 75526892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).