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

C25H27N3O4 — CID 42945150

IUPAC[1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetate
SMILESCc1ccc(C(=O)C(OC(=O)Cn2nc3n(c2=O)CCCCC3)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H27N3O4/c1-17-7-11-19(12-8-17)23(30)24(20-13-9-18(2)10-14-20)32-22(29)16-28-25(31)27-15-5-3-4-6-21(27)26-28/h7-14,24H,3-6,15-16H2,1-2H3
InChIKeyGLFKUYANOZCWQC-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.56
Rot. Bonds6

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

[1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetate (PubChem CID 42945150) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is [1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetate.

Molecular Properties

Compound Name[1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetate
PubChem CID42945150
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name[1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetate
SMILESCc1ccc(C(=O)C(OC(=O)Cn2nc3n(c2=O)CCCCC3)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H27N3O4/c1-17-7-11-19(12-8-17)23(30)24(20-13-9-18(2)10-14-20)32-22(29)16-28-25(31)27-15-5-3-4-6-21(27)26-28/h7-14,24H,3-6,15-16H2,1-2H3
InChIKeyGLFKUYANOZCWQC-UHFFFAOYSA-N
XLogP3.56
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetate with MolForge

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Related Compounds

[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727421
ethyl 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetate
CID 62936981
(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-[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
ethyl 3-oxo-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate
CID 63897020
2-[2-(4-bromophenyl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62936315
methyl 4-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]benzoate
CID 62937153
N-benzhydryl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 17420439
2-(2-oxopentyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 62044246
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 7783066
2-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62937875
2-(2-cyclopentyl-2-oxoethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 104751304

Frequently Asked Questions

What is the IUPAC name of [1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetate?
The IUPAC name of [1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetate (CID 42945150) is [1,2-bis(4-methylphenyl)-2-oxoethyl] 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 [1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetate?
The canonical SMILES for [1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetate is Cc1ccc(C(=O)C(OC(=O)Cn2nc3n(c2=O)CCCCC3)c2ccc(C)cc2)cc1.
What is the InChIKey of [1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetate?
The InChIKey is GLFKUYANOZCWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-17-7-11-19(12-8-17)23(30)24(20-13-9-18(2)10-14-20)32-22(29)16-28-25(31)27-15-5-3-4-6-21(27)26-28/h7-14,24H,3-6,15-16H2,1-2H3.
What are the key properties of [1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetate?
[1,2-bis(4-methylphenyl)-2-oxoethyl] 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 433.51 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2-bis(4-methylphenyl)-2-oxoethyl] 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 42945150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).