2-[[4-(2,2-dimethoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C19H21N5O3S — CID 89182662

IUPAC2-[[4-(2,2-dimethoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCOC(Cn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccncc1)OC
InChIInChI=1S/C19H21N5O3S/c1-26-17(27-2)12-24-18(14-8-10-20-11-9-14)22-23-19(24)28-13-16(25)21-15-6-4-3-5-7-15/h3-11,17H,12-13H2,1-2H3,(H,21,25)
InChIKeyNKOUQXYJKUUSIJ-UHFFFAOYSA-N
MW399.48 g/mol
LogP2.69
Rot. Bonds9

About 2-[[4-(2,2-dimethoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

2-[[4-(2,2-dimethoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 89182662) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is 2-[[4-(2,2-dimethoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[4-(2,2-dimethoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID89182662
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC Name2-[[4-(2,2-dimethoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCOC(Cn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccncc1)OC
InChIInChI=1S/C19H21N5O3S/c1-26-17(27-2)12-24-18(14-8-10-20-11-9-14)22-23-19(24)28-13-16(25)21-15-6-4-3-5-7-15/h3-11,17H,12-13H2,1-2H3,(H,21,25)
InChIKeyNKOUQXYJKUUSIJ-UHFFFAOYSA-N
XLogP2.69
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 3181210
2-[[4-(2-methylsulfanylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71006038
N-phenyl-2-[[5-pyridin-4-yl-4-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 71006040
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 1071790
2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 9362838
2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1156974
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 2087701
N-(3-methoxyphenyl)-2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl]acetamide
CID 118940443
N-(4-bromophenyl)-2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126100459
N-[4-[(2R)-butan-2-yl]phenyl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1264525
N-(2-chlorophenyl)-2-[[4-(2-methylpropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1005687
N-(4-methoxyphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1023251

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,2-dimethoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[4-(2,2-dimethoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 89182662) is 2-[[4-(2,2-dimethoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[4-(2,2-dimethoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[4-(2,2-dimethoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is COC(Cn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccncc1)OC.
What is the InChIKey of 2-[[4-(2,2-dimethoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is NKOUQXYJKUUSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-26-17(27-2)12-24-18(14-8-10-20-11-9-14)22-23-19(24)28-13-16(25)21-15-6-4-3-5-7-15/h3-11,17H,12-13H2,1-2H3,(H,21,25).
What are the key properties of 2-[[4-(2,2-dimethoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[4-(2,2-dimethoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 399.48 g/mol, XLogP of 2.69, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,2-dimethoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 89182662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).