2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide

C27H27N5OS — CID 4853273

IUPAC2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
SMILESCCc1ccc(-n2c(SCC(=O)NC3CCCc4ccccc43)nnc2-c2ccncc2)cc1
InChIInChI=1S/C27H27N5OS/c1-2-19-10-12-22(13-11-19)32-26(21-14-16-28-17-15-21)30-31-27(32)34-18-25(33)29-24-9-5-7-20-6-3-4-8-23(20)24/h3-4,6,8,10-17,24H,2,5,7,9,18H2,1H3,(H,29,33)
InChIKeyXTXWLURFIBJTJQ-UHFFFAOYSA-N
MW469.61 g/mol
LogP5.18
Rot. Bonds7

About 2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide

2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide (PubChem CID 4853273) has the molecular formula C27H27N5OS and a molecular weight of 469.61 g/mol. Its IUPAC name is 2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
PubChem CID4853273
Molecular FormulaC27H27N5OS
Molecular Weight469.61 g/mol
Exact Mass469.19
IUPAC Name2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
SMILESCCc1ccc(-n2c(SCC(=O)NC3CCCc4ccccc43)nnc2-c2ccncc2)cc1
InChIInChI=1S/C27H27N5OS/c1-2-19-10-12-22(13-11-19)32-26(21-14-16-28-17-15-21)30-31-27(32)34-18-25(33)29-24-9-5-7-20-6-3-4-8-23(20)24/h3-4,6,8,10-17,24H,2,5,7,9,18H2,1H3,(H,29,33)
InChIKeyXTXWLURFIBJTJQ-UHFFFAOYSA-N
XLogP5.18
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.61
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2636283
2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 4830919
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2402039
2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 2633169
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 9244816
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 9244827
N-[(2R)-butan-2-yl]-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2696357
N-(1-adamantyl)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3997849
N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7876686
2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2602641
2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 3152918
N-(4-methylcyclohexyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4793010

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide?
The IUPAC name of 2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide (CID 4853273) is 2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide.
What is the SMILES notation for 2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide?
The canonical SMILES for 2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide is CCc1ccc(-n2c(SCC(=O)NC3CCCc4ccccc43)nnc2-c2ccncc2)cc1.
What is the InChIKey of 2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide?
The InChIKey is XTXWLURFIBJTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5OS/c1-2-19-10-12-22(13-11-19)32-26(21-14-16-28-17-15-21)30-31-27(32)34-18-25(33)29-24-9-5-7-20-6-3-4-8-23(20)24/h3-4,6,8,10-17,24H,2,5,7,9,18H2,1H3,(H,29,33).
What are the key properties of 2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide?
2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide has a molecular weight of 469.61 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide is sourced from PubChem (CID 4853273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).