2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide

C17H19N5OS2 — CID 1071743

IUPAC2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nc(C)cs1
InChIInChI=1S/C17H19N5OS2/c1-3-22-14(9-13-7-5-4-6-8-13)20-21-17(22)25-11-15(23)19-16-18-12(2)10-24-16/h4-8,10H,3,9,11H2,1-2H3,(H,18,19,23)
InChIKeyAEMMIBIEVGWKJX-UHFFFAOYSA-N
MW373.51 g/mol
LogP3.38
Rot. Bonds7

About 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide

2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide (PubChem CID 1071743) has the molecular formula C17H19N5OS2 and a molecular weight of 373.51 g/mol. Its IUPAC name is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
PubChem CID1071743
Molecular FormulaC17H19N5OS2
Molecular Weight373.51 g/mol
Exact Mass373.10
IUPAC Name2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nc(C)cs1
InChIInChI=1S/C17H19N5OS2/c1-3-22-14(9-13-7-5-4-6-8-13)20-21-17(22)25-11-15(23)19-16-18-12(2)10-24-16/h4-8,10H,3,9,11H2,1-2H3,(H,18,19,23)
InChIKeyAEMMIBIEVGWKJX-UHFFFAOYSA-N
XLogP3.38
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.51
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 861927
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 865398
2-[[4-acetamido-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-benzylideneamino]acetamide
CID 44429975
{4-Methyl-5-[(4-phenyl-thiazol-2-ylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetic acid isopropyl ester
CID 653477
2-(4-Methyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(4,5,6,7-tetrahydro-benzothiazol-2-yl)-acetamide
CID 647429
2-[5-(4,6-Dimethyl-pyrimidin-2-ylsulfanylmethyl)-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(4-phenyl-thiazol-2-yl)-acetamide
CID 651614
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)thio]-N-(4-phenyl-2-thiazolyl)acetamide
CID 652564
N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-2-[4-(4-phenyl-thiazol-2-yl)-piperazin-1-yl]-acetamide
CID 653565
2-(4-Ethyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(4,5,6,7-tetrahydro-benzothiazol-2-yl)-acetamide
CID 653847
N-Benzyl-2-{4-ethyl-5-[(4-phenyl-thiazol-2-ylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 1440557
2-((5-((2-aminothiazol-4-yl)methyl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)-N-benzylacetamide
CID 2064352
4-({4-methyl-5-[(3-phenyl-2-propen-1-yl)thio]-4H-1,2,4-triazol-3-yl}methyl)-1,3-thiazol-2-amine
CID 2147269

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide (CID 1071743) is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide is CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nc(C)cs1.
What is the InChIKey of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is AEMMIBIEVGWKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5OS2/c1-3-22-14(9-13-7-5-4-6-8-13)20-21-17(22)25-11-15(23)19-16-18-12(2)10-24-16/h4-8,10H,3,9,11H2,1-2H3,(H,18,19,23).
What are the key properties of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 373.51 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 1071743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).