2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-2-ylacetamide

C20H23N5O2S — CID 126164867

IUPAC2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-2-ylacetamide
SMILESCC(C)c1ccc(OCc2nnc(SCC(=O)Nc3ccccn3)n2C)cc1
InChIInChI=1S/C20H23N5O2S/c1-14(2)15-7-9-16(10-8-15)27-12-18-23-24-20(25(18)3)28-13-19(26)22-17-6-4-5-11-21-17/h4-11,14H,12-13H2,1-3H3,(H,21,22,26)
InChIKeyOZPVTZYZCMGNDF-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.64
Rot. Bonds8

About 2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-2-ylacetamide

2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-2-ylacetamide (PubChem CID 126164867) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-2-ylacetamide.

Molecular Properties

Compound Name2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-2-ylacetamide
PubChem CID126164867
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-2-ylacetamide
SMILESCC(C)c1ccc(OCc2nnc(SCC(=O)Nc3ccccn3)n2C)cc1
InChIInChI=1S/C20H23N5O2S/c1-14(2)15-7-9-16(10-8-15)27-12-18-23-24-20(25(18)3)28-13-19(26)22-17-6-4-5-11-21-17/h4-11,14H,12-13H2,1-3H3,(H,21,22,26)
InChIKeyOZPVTZYZCMGNDF-UHFFFAOYSA-N
XLogP3.64
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-2-ylacetamide with MolForge

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Related Compounds

N-[[4-methyl-5-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 126182306
N-(2,6-dimethylphenyl)-2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19632357
2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 17305090
2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1294749
N-[[4-ethyl-5-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 126162610
2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-2-ylacetamide
CID 126179488
2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 2947078
N-cyclohexyl-2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17380733
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4819120
N-(2,6-dichlorophenyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19733210
2-(4-ethylphenoxy)-N-[[4-methyl-5-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]propanamide
CID 23889582
2-[[5-[(2,6-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 126346617

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-2-ylacetamide?
The IUPAC name of 2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-2-ylacetamide (CID 126164867) is 2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-2-ylacetamide.
What is the SMILES notation for 2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-2-ylacetamide?
The canonical SMILES for 2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-2-ylacetamide is CC(C)c1ccc(OCc2nnc(SCC(=O)Nc3ccccn3)n2C)cc1.
What is the InChIKey of 2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-2-ylacetamide?
The InChIKey is OZPVTZYZCMGNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-14(2)15-7-9-16(10-8-15)27-12-18-23-24-20(25(18)3)28-13-19(26)22-17-6-4-5-11-21-17/h4-11,14H,12-13H2,1-3H3,(H,21,22,26).
What are the key properties of 2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-2-ylacetamide?
2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-2-ylacetamide has a molecular weight of 397.50 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-2-ylacetamide is sourced from PubChem (CID 126164867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).