2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-naphthalen-1-ylacetamide

C20H20N6OS — CID 43817354

IUPAC2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-naphthalen-1-ylacetamide
SMILESCCc1c(C)nc(N)n2c(SCC(=O)Nc3cccc4ccccc34)nnc12
InChIInChI=1S/C20H20N6OS/c1-3-14-12(2)22-19(21)26-18(14)24-25-20(26)28-11-17(27)23-16-10-6-8-13-7-4-5-9-15(13)16/h4-10H,3,11H2,1-2H3,(H2,21,22)(H,23,27)
InChIKeyFXXRTQDPLIZRDU-UHFFFAOYSA-N
MW392.49 g/mol
LogP3.46
Rot. Bonds5

About 2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-naphthalen-1-ylacetamide

2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-naphthalen-1-ylacetamide (PubChem CID 43817354) has the molecular formula C20H20N6OS and a molecular weight of 392.49 g/mol. Its IUPAC name is 2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-naphthalen-1-ylacetamide.

Molecular Properties

Compound Name2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-naphthalen-1-ylacetamide
PubChem CID43817354
Molecular FormulaC20H20N6OS
Molecular Weight392.49 g/mol
Exact Mass392.14
IUPAC Name2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-naphthalen-1-ylacetamide
SMILESCCc1c(C)nc(N)n2c(SCC(=O)Nc3cccc4ccccc34)nnc12
InChIInChI=1S/C20H20N6OS/c1-3-14-12(2)22-19(21)26-18(14)24-25-20(26)28-11-17(27)23-16-10-6-8-13-7-4-5-9-15(13)16/h4-10H,3,11H2,1-2H3,(H2,21,22)(H,23,27)
InChIKeyFXXRTQDPLIZRDU-UHFFFAOYSA-N
XLogP3.46
TPSA98.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 7940407
2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 8987652
ethyl 2-[4-methyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 9387386
2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 1434168
2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-naphthalen-1-ylacetamide
CID 22831107
2-[(5-amino-8-benzyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N,N-diethylacetamide
CID 1434095
2-[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide
CID 2204729
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 1023204
2-[[7-(4-methylphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 41160312
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-naphthalen-1-ylacetamide
CID 26650117
2-[(5-cyclopropyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 19727218
2-[[4-amino-5-(3-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 2024047

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-naphthalen-1-ylacetamide?
The IUPAC name of 2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-naphthalen-1-ylacetamide (CID 43817354) is 2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-naphthalen-1-ylacetamide.
What is the SMILES notation for 2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-naphthalen-1-ylacetamide?
The canonical SMILES for 2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-naphthalen-1-ylacetamide is CCc1c(C)nc(N)n2c(SCC(=O)Nc3cccc4ccccc34)nnc12.
What is the InChIKey of 2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-naphthalen-1-ylacetamide?
The InChIKey is FXXRTQDPLIZRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6OS/c1-3-14-12(2)22-19(21)26-18(14)24-25-20(26)28-11-17(27)23-16-10-6-8-13-7-4-5-9-15(13)16/h4-10H,3,11H2,1-2H3,(H2,21,22)(H,23,27).
What are the key properties of 2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-naphthalen-1-ylacetamide?
2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-naphthalen-1-ylacetamide has a molecular weight of 392.49 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 43817354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).