N-(4,6-dimethylpyrimidin-2-yl)-2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H20N6O2S — CID 54575415

IUPACN-(4,6-dimethylpyrimidin-2-yl)-2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(-c2nc(SCC(=O)Nc3nc(C)cc(C)n3)n[nH]2)cc1
InChIInChI=1S/C18H20N6O2S/c1-4-26-14-7-5-13(6-8-14)16-22-18(24-23-16)27-10-15(25)21-17-19-11(2)9-12(3)20-17/h5-9H,4,10H2,1-3H3,(H,22,23,24)(H,19,20,21,25)
InChIKeyLWGQPZUNJJKFOL-UHFFFAOYSA-N
MW384.47 g/mol
LogP3.01
Rot. Bonds7

About N-(4,6-dimethylpyrimidin-2-yl)-2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4,6-dimethylpyrimidin-2-yl)-2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 54575415) has the molecular formula C18H20N6O2S and a molecular weight of 384.47 g/mol. Its IUPAC name is N-(4,6-dimethylpyrimidin-2-yl)-2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4,6-dimethylpyrimidin-2-yl)-2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID54575415
Molecular FormulaC18H20N6O2S
Molecular Weight384.47 g/mol
Exact Mass384.14
IUPAC NameN-(4,6-dimethylpyrimidin-2-yl)-2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(-c2nc(SCC(=O)Nc3nc(C)cc(C)n3)n[nH]2)cc1
InChIInChI=1S/C18H20N6O2S/c1-4-26-14-7-5-13(6-8-14)16-22-18(24-23-16)27-10-15(25)21-17-19-11(2)9-12(3)20-17/h5-9H,4,10H2,1-3H3,(H,22,23,24)(H,19,20,21,25)
InChIKeyLWGQPZUNJJKFOL-UHFFFAOYSA-N
XLogP3.01
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(benzyloxy)phenyl]-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1090785
2-((6-(4-Methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)thio)acetamide
CID 7217445
N-(2,6-difluorophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7901364
2-(Methylthio)-6-[4-(5-{[3-(trifluoromethyl)phenyl]amino}-4H-1,2,4-triazol-3-yl)-phenoxy]-pyrimidin-4-amine
CID 53328059
N-(4-Methoxy-phenyl)-6-(5-phenyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-[1,3,5]triazine-2,4-diamine
CID 645323
2-((4-amino-5-phenyl-4H-1,2,4-triazol-3-yl)thio)-N-(4-ethoxyphenyl)acetamide
CID 645628
2-({5,7-Dimethyl-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL}sulfanyl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 2302373
2-({6-Benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL}sulfanyl)-N-(4-ethoxyphenyl)acetamide
CID 4072423
2-[4-(4-Methoxy-phenyl)-7,7-dimethyl-6,9-dihydro-7H-8-oxa-1,2,3a,5-tetraaza-cyclopenta[a]naphthalen-3-ylsulfanyl]-N-phenyl-propionamide
CID 5191568
N-(4-acetamidophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24981249
N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(4-methoxyphenyl)pyrimidin-4-yl)acetamide
CID 44589796
N-(3,5-dimethylphenyl)-2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53464234

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethylpyrimidin-2-yl)-2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4,6-dimethylpyrimidin-2-yl)-2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 54575415) is N-(4,6-dimethylpyrimidin-2-yl)-2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4,6-dimethylpyrimidin-2-yl)-2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4,6-dimethylpyrimidin-2-yl)-2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1ccc(-c2nc(SCC(=O)Nc3nc(C)cc(C)n3)n[nH]2)cc1.
What is the InChIKey of N-(4,6-dimethylpyrimidin-2-yl)-2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is LWGQPZUNJJKFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2S/c1-4-26-14-7-5-13(6-8-14)16-22-18(24-23-16)27-10-15(25)21-17-19-11(2)9-12(3)20-17/h5-9H,4,10H2,1-3H3,(H,22,23,24)(H,19,20,21,25).
What are the key properties of N-(4,6-dimethylpyrimidin-2-yl)-2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4,6-dimethylpyrimidin-2-yl)-2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 384.47 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethylpyrimidin-2-yl)-2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 54575415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).