2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide

C21H22N4OS — CID 46542771

IUPAC2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
SMILESCc1ccc(-n2cnnc2SCC(=O)Nc2cccc3c2CCCC3)cc1
InChIInChI=1S/C21H22N4OS/c1-15-9-11-17(12-10-15)25-14-22-24-21(25)27-13-20(26)23-19-8-4-6-16-5-2-3-7-18(16)19/h4,6,8-12,14H,2-3,5,7,13H2,1H3,(H,23,26)
InChIKeyQPJLCDCOWRUSFW-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.19
Rot. Bonds5

About 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide

2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide (PubChem CID 46542771) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
PubChem CID46542771
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
SMILESCc1ccc(-n2cnnc2SCC(=O)Nc2cccc3c2CCCC3)cc1
InChIInChI=1S/C21H22N4OS/c1-15-9-11-17(12-10-15)25-14-22-24-21(25)27-13-20(26)23-19-8-4-6-16-5-2-3-7-18(16)19/h4,6,8-12,14H,2-3,5,7,13H2,1H3,(H,23,26)
InChIKeyQPJLCDCOWRUSFW-UHFFFAOYSA-N
XLogP4.19
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-2-methylphenyl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31784692
N-(4-chlorophenyl)-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31780140
N-[4-methyl-3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]cyclopropanecarboxamide
CID 55711576
2-methyl-N-[3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide
CID 39131822
N-[4-(methylcarbamoylamino)phenyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55547174
2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 33168582
N-(2-bromo-4-methylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2407115
N-(2,5-dimethoxyphenyl)-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 33164584
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 40649289
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 24662734
N-(cyclopropylmethyl)-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 34832601
2-methyl-N'-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]propanehydrazide
CID 39909514

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide?
The IUPAC name of 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide (CID 46542771) is 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide.
What is the SMILES notation for 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide?
The canonical SMILES for 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide is Cc1ccc(-n2cnnc2SCC(=O)Nc2cccc3c2CCCC3)cc1.
What is the InChIKey of 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide?
The InChIKey is QPJLCDCOWRUSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-15-9-11-17(12-10-15)25-14-22-24-21(25)27-13-20(26)23-19-8-4-6-16-5-2-3-7-18(16)19/h4,6,8-12,14H,2-3,5,7,13H2,1H3,(H,23,26).
What are the key properties of 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide?
2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide has a molecular weight of 378.50 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide is sourced from PubChem (CID 46542771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).