2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methylheptan-2-yl)acetamide

C21H32N4OS — CID 78628416

IUPAC2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methylheptan-2-yl)acetamide
SMILESCCn1c(SCC(=O)NC(C)CCCC(C)C)nnc1-c1ccccc1C
InChIInChI=1S/C21H32N4OS/c1-6-25-20(18-13-8-7-11-16(18)4)23-24-21(25)27-14-19(26)22-17(5)12-9-10-15(2)3/h7-8,11,13,15,17H,6,9-10,12,14H2,1-5H3,(H,22,26)
InChIKeyMWGAJNFLWUZUEX-UHFFFAOYSA-N
MW388.58 g/mol
LogP4.70
Rot. Bonds10

About 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methylheptan-2-yl)acetamide

2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methylheptan-2-yl)acetamide (PubChem CID 78628416) has the molecular formula C21H32N4OS and a molecular weight of 388.58 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methylheptan-2-yl)acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methylheptan-2-yl)acetamide
PubChem CID78628416
Molecular FormulaC21H32N4OS
Molecular Weight388.58 g/mol
Exact Mass388.23
IUPAC Name2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methylheptan-2-yl)acetamide
SMILESCCn1c(SCC(=O)NC(C)CCCC(C)C)nnc1-c1ccccc1C
InChIInChI=1S/C21H32N4OS/c1-6-25-20(18-13-8-7-11-16(18)4)23-24-21(25)27-14-19(26)22-17(5)12-9-10-15(2)3/h7-8,11,13,15,17H,6,9-10,12,14H2,1-5H3,(H,22,26)
InChIKeyMWGAJNFLWUZUEX-UHFFFAOYSA-N
XLogP4.70
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methylheptan-2-yl)acetamide with MolForge

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Related Compounds

2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-6-methylheptan-2-yl]acetamide
CID 8883412
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(furan-2-yl)propan-2-yl]acetamide
CID 55614663
N-[1-(4-ethoxyphenyl)ethyl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55473948
2-[ethyl-[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-propan-2-ylacetamide
CID 24576230
propan-2-yl 3-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-phenylpropanoate
CID 55439761
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 24500999
N-(3,4-dimethylphenyl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1021135
N-butan-2-yl-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5029147
2-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide
CID 34753517
N-[(2S)-1-methoxypropan-2-yl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7897708
3-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2,2-dimethylpropanamide
CID 60557987
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-pentan-2-yl]acetamide
CID 2704496

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methylheptan-2-yl)acetamide?
The IUPAC name of 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methylheptan-2-yl)acetamide (CID 78628416) is 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methylheptan-2-yl)acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methylheptan-2-yl)acetamide?
The canonical SMILES for 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methylheptan-2-yl)acetamide is CCn1c(SCC(=O)NC(C)CCCC(C)C)nnc1-c1ccccc1C.
What is the InChIKey of 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methylheptan-2-yl)acetamide?
The InChIKey is MWGAJNFLWUZUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4OS/c1-6-25-20(18-13-8-7-11-16(18)4)23-24-21(25)27-14-19(26)22-17(5)12-9-10-15(2)3/h7-8,11,13,15,17H,6,9-10,12,14H2,1-5H3,(H,22,26).
What are the key properties of 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methylheptan-2-yl)acetamide?
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methylheptan-2-yl)acetamide has a molecular weight of 388.58 g/mol, XLogP of 4.70, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methylheptan-2-yl)acetamide is sourced from PubChem (CID 78628416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).