2-[[4-(4-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide

C25H20N6OS — CID 2033552

IUPAC2-[[4-(4-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3cccc4ccccc34)nnc2-c2cnccn2)cc1
InChIInChI=1S/C25H20N6OS/c1-17-9-11-19(12-10-17)31-24(22-15-26-13-14-27-22)29-30-25(31)33-16-23(32)28-21-8-4-6-18-5-2-3-7-20(18)21/h2-15H,16H2,1H3,(H,28,32)
InChIKeyUJDSYJRVCWAFKO-UHFFFAOYSA-N
MW452.54 g/mol
LogP4.92
Rot. Bonds6

About 2-[[4-(4-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide

2-[[4-(4-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide (PubChem CID 2033552) has the molecular formula C25H20N6OS and a molecular weight of 452.54 g/mol. Its IUPAC name is 2-[[4-(4-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide.

Molecular Properties

Compound Name2-[[4-(4-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
PubChem CID2033552
Molecular FormulaC25H20N6OS
Molecular Weight452.54 g/mol
Exact Mass452.14
IUPAC Name2-[[4-(4-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3cccc4ccccc34)nnc2-c2cnccn2)cc1
InChIInChI=1S/C25H20N6OS/c1-17-9-11-19(12-10-17)31-24(22-15-26-13-14-27-22)29-30-25(31)33-16-23(32)28-21-8-4-6-18-5-2-3-7-20(18)21/h2-15H,16H2,1H3,(H,28,32)
InChIKeyUJDSYJRVCWAFKO-UHFFFAOYSA-N
XLogP4.92
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 1157007
N-(2-phenylphenyl)-2-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2026816
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 1023204
2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 2044546
propan-2-yl 2-[[4-(4-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 666707
N-(2-butan-2-ylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3890080
2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 1386766
2-[[7-(4-methylphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 41160312
N-(2-ethylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1387665
N-(2-chloro-3-pyridinyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4009100
2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 4570318
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-quinolin-5-ylacetamide
CID 41364691

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?
The IUPAC name of 2-[[4-(4-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide (CID 2033552) is 2-[[4-(4-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide.
What is the SMILES notation for 2-[[4-(4-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?
The canonical SMILES for 2-[[4-(4-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide is Cc1ccc(-n2c(SCC(=O)Nc3cccc4ccccc34)nnc2-c2cnccn2)cc1.
What is the InChIKey of 2-[[4-(4-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?
The InChIKey is UJDSYJRVCWAFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6OS/c1-17-9-11-19(12-10-17)31-24(22-15-26-13-14-27-22)29-30-25(31)33-16-23(32)28-21-8-4-6-18-5-2-3-7-20(18)21/h2-15H,16H2,1H3,(H,28,32).
What are the key properties of 2-[[4-(4-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?
2-[[4-(4-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide has a molecular weight of 452.54 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 2033552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).