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

C17H17N5O2 — CID 47074777

IUPACN-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,2-oxazole-3-carboxamide
SMILESO=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccon1
InChIInChI=1S/C17H17N5O2/c23-17(14-8-10-24-21-14)18-13-6-4-5-12(11-13)16-20-19-15-7-2-1-3-9-22(15)16/h4-6,8,10-11H,1-3,7,9H2,(H,18,23)
InChIKeyYDKPIJHASIEACY-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.91
Rot. Bonds3

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

N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 47074777) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,2-oxazole-3-carboxamide
PubChem CID47074777
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC NameN-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,2-oxazole-3-carboxamide
SMILESO=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccon1
InChIInChI=1S/C17H17N5O2/c23-17(14-8-10-24-21-14)18-13-6-4-5-12(11-13)16-20-19-15-7-2-1-3-9-22(15)16/h4-6,8,10-11H,1-3,7,9H2,(H,18,23)
InChIKeyYDKPIJHASIEACY-UHFFFAOYSA-N
XLogP2.91
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 34855811
3,5-dichloro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 18289911
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclohexanecarboxamide
CID 8960812
N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]cyclopropanecarboxamide
CID 91664140
4-chloro-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide
CID 91889079
3-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 7761249
4-amino-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 119680951
2-amino-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 119943765
4-acetamido-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 41489293
5-methyl-3-phenyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,2-oxazole-4-carboxamide
CID 9323648
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 17418145
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 41489286

Frequently Asked Questions

What is the IUPAC name of N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,2-oxazole-3-carboxamide (CID 47074777) is N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,2-oxazole-3-carboxamide is O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccon1.
What is the InChIKey of N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is YDKPIJHASIEACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c23-17(14-8-10-24-21-14)18-13-6-4-5-12(11-13)16-20-19-15-7-2-1-3-9-22(15)16/h4-6,8,10-11H,1-3,7,9H2,(H,18,23).
What are the key properties of N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,2-oxazole-3-carboxamide?
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 323.36 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 47074777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).