N-[2-[(5,6-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-2-(2-methylphenoxy)acetamide

C28H25N5O2S — CID 50778493

IUPACN-[2-[(5,6-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-2-(2-methylphenoxy)acetamide
SMILESCc1ccccc1OCC(=O)Nc1ccccc1Sc1c(C)c(C)nc2nc(-c3ccccc3)nn12
InChIInChI=1S/C28H25N5O2S/c1-18-11-7-9-15-23(18)35-17-25(34)30-22-14-8-10-16-24(22)36-27-19(2)20(3)29-28-31-26(32-33(27)28)21-12-5-4-6-13-21/h4-16H,17H2,1-3H3,(H,30,34)
InChIKeyJXHCYZSKYZHWEM-UHFFFAOYSA-N
MW495.61 g/mol
LogP5.89
Rot. Bonds7

About N-[2-[(5,6-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-2-(2-methylphenoxy)acetamide

N-[2-[(5,6-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-2-(2-methylphenoxy)acetamide (PubChem CID 50778493) has the molecular formula C28H25N5O2S and a molecular weight of 495.61 g/mol. Its IUPAC name is N-[2-[(5,6-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-2-(2-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[2-[(5,6-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-2-(2-methylphenoxy)acetamide
PubChem CID50778493
Molecular FormulaC28H25N5O2S
Molecular Weight495.61 g/mol
Exact Mass495.17
IUPAC NameN-[2-[(5,6-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-2-(2-methylphenoxy)acetamide
SMILESCc1ccccc1OCC(=O)Nc1ccccc1Sc1c(C)c(C)nc2nc(-c3ccccc3)nn12
InChIInChI=1S/C28H25N5O2S/c1-18-11-7-9-15-23(18)35-17-25(34)30-22-14-8-10-16-24(22)36-27-19(2)20(3)29-28-31-26(32-33(27)28)21-12-5-4-6-13-21/h4-16H,17H2,1-3H3,(H,30,34)
InChIKeyJXHCYZSKYZHWEM-UHFFFAOYSA-N
XLogP5.89
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.61
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[(5,6-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-2-methylbenzamide
CID 50778543
2-(2-methylphenoxy)-N-(2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridin-8-yl)acetamide
CID 53190798
5,6,7-trimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2337721
N-[2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]-2-(2-methylphenoxy)acetamide
CID 20939266
2-[[2-(2-methylphenoxy)acetyl]amino]benzamide
CID 4268113
2-[2-(4-chlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(2-methylphenyl)acetamide
CID 50750287
2-(2-methylphenoxy)-N-pyridin-4-ylacetamide
CID 1101312
N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-(2-methylphenoxy)acetamide
CID 1396043
2-(2,3-dimethylphenoxy)-N-naphthalen-1-ylacetamide
CID 720683
3-hydroxy-4-[[2-(2-methylphenoxy)acetyl]amino]benzoic acid
CID 108744198
2-methyl-4-[[2-(2-methylphenoxy)acetyl]amino]-1H-pyrrole-3-carboxylic acid
CID 82876118
2-[2-(4-tert-butylphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(2,3-dimethylphenyl)acetamide
CID 50749964

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5,6-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-2-(2-methylphenoxy)acetamide?
The IUPAC name of N-[2-[(5,6-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-2-(2-methylphenoxy)acetamide (CID 50778493) is N-[2-[(5,6-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-2-(2-methylphenoxy)acetamide.
What is the SMILES notation for N-[2-[(5,6-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-2-(2-methylphenoxy)acetamide?
The canonical SMILES for N-[2-[(5,6-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-2-(2-methylphenoxy)acetamide is Cc1ccccc1OCC(=O)Nc1ccccc1Sc1c(C)c(C)nc2nc(-c3ccccc3)nn12.
What is the InChIKey of N-[2-[(5,6-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-2-(2-methylphenoxy)acetamide?
The InChIKey is JXHCYZSKYZHWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O2S/c1-18-11-7-9-15-23(18)35-17-25(34)30-22-14-8-10-16-24(22)36-27-19(2)20(3)29-28-31-26(32-33(27)28)21-12-5-4-6-13-21/h4-16H,17H2,1-3H3,(H,30,34).
What are the key properties of N-[2-[(5,6-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-2-(2-methylphenoxy)acetamide?
N-[2-[(5,6-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-2-(2-methylphenoxy)acetamide has a molecular weight of 495.61 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5,6-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-2-(2-methylphenoxy)acetamide is sourced from PubChem (CID 50778493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).