2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide

C23H24N6OS2 — CID 1153704

IUPAC2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
SMILESCCn1c(CSc2nc(C)cc(C)n2)nnc1SCC(=O)Nc1cccc2ccccc12
InChIInChI=1S/C23H24N6OS2/c1-4-29-20(13-31-22-24-15(2)12-16(3)25-22)27-28-23(29)32-14-21(30)26-19-11-7-9-17-8-5-6-10-18(17)19/h5-12H,4,13-14H2,1-3H3,(H,26,30)
InChIKeyAAWZSUXEXWMHAA-UHFFFAOYSA-N
MW464.62 g/mol
LogP4.88
Rot. Bonds8

About 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide

2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide (PubChem CID 1153704) has the molecular formula C23H24N6OS2 and a molecular weight of 464.62 g/mol. Its IUPAC name is 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide.

Molecular Properties

Compound Name2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
PubChem CID1153704
Molecular FormulaC23H24N6OS2
Molecular Weight464.62 g/mol
Exact Mass464.15
IUPAC Name2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
SMILESCCn1c(CSc2nc(C)cc(C)n2)nnc1SCC(=O)Nc1cccc2ccccc12
InChIInChI=1S/C23H24N6OS2/c1-4-29-20(13-31-22-24-15(2)12-16(3)25-22)27-28-23(29)32-14-21(30)26-19-11-7-9-17-8-5-6-10-18(17)19/h5-12H,4,13-14H2,1-3H3,(H,26,30)
InChIKeyAAWZSUXEXWMHAA-UHFFFAOYSA-N
XLogP4.88
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.62
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide
CID 5076223
2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1130285
2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylbutanamide
CID 2914369
2-[(2-methyl[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-phenylacetamide
CID 16299919
N-(3-methylphenyl)-2-[(2-methyl[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide
CID 17172680
2-[4-(2-Ethyl-phenyl)-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-methyl-acetamide
CID 646117
N-(2,3-Dimethyl-phenyl)-2-[4-ethyl-5-(5-phenyl-tetrazol-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 649024
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-[5-(4,6-dimethyl-pyrimidin-2-ylsulfanylmethyl)-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-ethanone
CID 654672
2-(4-Phenyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-p-tolyl-propionamide
CID 3137374
2-[[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 127033009
2-[4-(2,3-Dimethyl-phenyl)-5-pyridin-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 644608
N-(3,4-Dimethyl-phenyl)-2-(4-methyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 646226

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?
The IUPAC name of 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide (CID 1153704) is 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide.
What is the SMILES notation for 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?
The canonical SMILES for 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide is CCn1c(CSc2nc(C)cc(C)n2)nnc1SCC(=O)Nc1cccc2ccccc12.
What is the InChIKey of 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?
The InChIKey is AAWZSUXEXWMHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6OS2/c1-4-29-20(13-31-22-24-15(2)12-16(3)25-22)27-28-23(29)32-14-21(30)26-19-11-7-9-17-8-5-6-10-18(17)19/h5-12H,4,13-14H2,1-3H3,(H,26,30).
What are the key properties of 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?
2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide has a molecular weight of 464.62 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 1153704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).