2-(3-methylphenoxy)-N-[2-[[1-(2-methylpropyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylsulfanyl]phenyl]acetamide

C25H27N5O3S — CID 46268482

IUPAC2-(3-methylphenoxy)-N-[2-[[1-(2-methylpropyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylsulfanyl]phenyl]acetamide
SMILESCc1cccc(OCC(=O)Nc2ccccc2SCc2cc(=O)n3c(ncn3CC(C)C)n2)c1
InChIInChI=1S/C25H27N5O3S/c1-17(2)13-29-16-26-25-27-19(12-24(32)30(25)29)15-34-22-10-5-4-9-21(22)28-23(31)14-33-20-8-6-7-18(3)11-20/h4-12,16-17H,13-15H2,1-3H3,(H,28,31)
InChIKeyZFBLPWWSWRTPKN-UHFFFAOYSA-N
MW477.59 g/mol
LogP4.17
Rot. Bonds9

About 2-(3-methylphenoxy)-N-[2-[[1-(2-methylpropyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylsulfanyl]phenyl]acetamide

2-(3-methylphenoxy)-N-[2-[[1-(2-methylpropyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylsulfanyl]phenyl]acetamide (PubChem CID 46268482) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is 2-(3-methylphenoxy)-N-[2-[[1-(2-methylpropyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylsulfanyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(3-methylphenoxy)-N-[2-[[1-(2-methylpropyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylsulfanyl]phenyl]acetamide
PubChem CID46268482
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC Name2-(3-methylphenoxy)-N-[2-[[1-(2-methylpropyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylsulfanyl]phenyl]acetamide
SMILESCc1cccc(OCC(=O)Nc2ccccc2SCc2cc(=O)n3c(ncn3CC(C)C)n2)c1
InChIInChI=1S/C25H27N5O3S/c1-17(2)13-29-16-26-25-27-19(12-24(32)30(25)29)15-34-22-10-5-4-9-21(22)28-23(31)14-33-20-8-6-7-18(3)11-20/h4-12,16-17H,13-15H2,1-3H3,(H,28,31)
InChIKeyZFBLPWWSWRTPKN-UHFFFAOYSA-N
XLogP4.17
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-chloro-N-[2-[[1-(2-methylpropyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylsulfanyl]phenyl]benzamide
CID 46268473
3-chloro-N-[2-[[1-(2-methylpropyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylsulfanyl]phenyl]benzamide
CID 46268497
N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]-2-phenoxypropanamide
CID 46268455
(2R)-2-(4-methylphenoxy)-N-[2-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]propanamide
CID 51660379
4-methoxy-N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide
CID 46268459
3-bromo-N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide
CID 46268434
4-fluoro-N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide
CID 46268430
2-[[2-(3-methylphenoxy)acetyl]amino]benzoate
CID 7035586
N-[2-(1-hydroxyethyl)phenyl]-2-(3-methylphenoxy)acetamide
CID 60728516
N-[2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]-2-(2-methylphenoxy)acetamide
CID 20939266
N-(2-fluorophenyl)-2-(3-methylphenoxy)acetamide
CID 723312
N-[2-[(2S)-butan-2-yl]phenyl]-2-(3-methylphenoxy)acetamide
CID 890267

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)-N-[2-[[1-(2-methylpropyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylsulfanyl]phenyl]acetamide?
The IUPAC name of 2-(3-methylphenoxy)-N-[2-[[1-(2-methylpropyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylsulfanyl]phenyl]acetamide (CID 46268482) is 2-(3-methylphenoxy)-N-[2-[[1-(2-methylpropyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylsulfanyl]phenyl]acetamide.
What is the SMILES notation for 2-(3-methylphenoxy)-N-[2-[[1-(2-methylpropyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylsulfanyl]phenyl]acetamide?
The canonical SMILES for 2-(3-methylphenoxy)-N-[2-[[1-(2-methylpropyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylsulfanyl]phenyl]acetamide is Cc1cccc(OCC(=O)Nc2ccccc2SCc2cc(=O)n3c(ncn3CC(C)C)n2)c1.
What is the InChIKey of 2-(3-methylphenoxy)-N-[2-[[1-(2-methylpropyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylsulfanyl]phenyl]acetamide?
The InChIKey is ZFBLPWWSWRTPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-17(2)13-29-16-26-25-27-19(12-24(32)30(25)29)15-34-22-10-5-4-9-21(22)28-23(31)14-33-20-8-6-7-18(3)11-20/h4-12,16-17H,13-15H2,1-3H3,(H,28,31).
What are the key properties of 2-(3-methylphenoxy)-N-[2-[[1-(2-methylpropyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylsulfanyl]phenyl]acetamide?
2-(3-methylphenoxy)-N-[2-[[1-(2-methylpropyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylsulfanyl]phenyl]acetamide has a molecular weight of 477.59 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)-N-[2-[[1-(2-methylpropyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylsulfanyl]phenyl]acetamide is sourced from PubChem (CID 46268482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).