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

C18H26N4OS2 — CID 21013492

IUPAC2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
SMILESCCn1c(CSc2ccc(C)cc2)nnc1SCC(=O)NCC(C)C
InChIInChI=1S/C18H26N4OS2/c1-5-22-16(11-24-15-8-6-14(4)7-9-15)20-21-18(22)25-12-17(23)19-10-13(2)3/h6-9,13H,5,10-12H2,1-4H3,(H,19,23)
InChIKeyGVFQLJPKZMGAEQ-UHFFFAOYSA-N
MW378.57 g/mol
LogP3.76
Rot. Bonds9

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

2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide (PubChem CID 21013492) has the molecular formula C18H26N4OS2 and a molecular weight of 378.57 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
PubChem CID21013492
Molecular FormulaC18H26N4OS2
Molecular Weight378.57 g/mol
Exact Mass378.15
IUPAC Name2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
SMILESCCn1c(CSc2ccc(C)cc2)nnc1SCC(=O)NCC(C)C
InChIInChI=1S/C18H26N4OS2/c1-5-22-16(11-24-15-8-6-14(4)7-9-15)20-21-18(22)25-12-17(23)19-10-13(2)3/h6-9,13H,5,10-12H2,1-4H3,(H,19,23)
InChIKeyGVFQLJPKZMGAEQ-UHFFFAOYSA-N
XLogP3.76
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.57
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 21013424
2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 21013393
2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide
CID 21013395
2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 21013453
N-(1,3-benzothiazol-2-yl)-2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013531
ethyl 4-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 21013467
2-[[5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 3461275
diethyl 5-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 21013443
N-(2-methoxyethyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013737
2-[[5-(4-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 4776144
2-[[5-(1,5-dimethylpyrazol-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 19580633
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 7681713

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide (CID 21013492) is 2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide is CCn1c(CSc2ccc(C)cc2)nnc1SCC(=O)NCC(C)C.
What is the InChIKey of 2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide?
The InChIKey is GVFQLJPKZMGAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS2/c1-5-22-16(11-24-15-8-6-14(4)7-9-15)20-21-18(22)25-12-17(23)19-10-13(2)3/h6-9,13H,5,10-12H2,1-4H3,(H,19,23).
What are the key properties of 2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide?
2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide has a molecular weight of 378.57 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 21013492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).