(2-propan-2-ylphenyl) 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetate

C18H23N3O3 — CID 86925316

IUPAC(2-propan-2-ylphenyl) 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetate
SMILESCC(C)c1ccccc1OC(=O)Cn1nc2n(c1=O)CCCCC2
InChIInChI=1S/C18H23N3O3/c1-13(2)14-8-5-6-9-15(14)24-17(22)12-21-18(23)20-11-7-3-4-10-16(20)19-21/h5-6,8-9,13H,3-4,7,10-12H2,1-2H3
InChIKeyFDYBSKCSFNEOGD-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.50
Rot. Bonds4

About (2-propan-2-ylphenyl) 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetate

(2-propan-2-ylphenyl) 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetate (PubChem CID 86925316) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is (2-propan-2-ylphenyl) 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetate.

Molecular Properties

Compound Name(2-propan-2-ylphenyl) 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetate
PubChem CID86925316
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name(2-propan-2-ylphenyl) 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetate
SMILESCC(C)c1ccccc1OC(=O)Cn1nc2n(c1=O)CCCCC2
InChIInChI=1S/C18H23N3O3/c1-13(2)14-8-5-6-9-15(14)24-17(22)12-21-18(23)20-11-7-3-4-10-16(20)19-21/h5-6,8-9,13H,3-4,7,10-12H2,1-2H3
InChIKeyFDYBSKCSFNEOGD-UHFFFAOYSA-N
XLogP2.50
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-propan-2-ylphenyl) 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetate?
The IUPAC name of (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) is (2-propan-2-ylphenyl) 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetate.
What is the SMILES notation for (2-propan-2-ylphenyl) 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetate?
The canonical SMILES for (2-propan-2-ylphenyl) 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetate is CC(C)c1ccccc1OC(=O)Cn1nc2n(c1=O)CCCCC2.
What is the InChIKey of (2-propan-2-ylphenyl) 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetate?
The InChIKey is FDYBSKCSFNEOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-13(2)14-8-5-6-9-15(14)24-17(22)12-21-18(23)20-11-7-3-4-10-16(20)19-21/h5-6,8-9,13H,3-4,7,10-12H2,1-2H3.
What are the key properties of (2-propan-2-ylphenyl) 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetate?
(2-propan-2-ylphenyl) 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetate has a molecular weight of 329.40 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propan-2-ylphenyl) 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetate is sourced from PubChem (CID 86925316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).