2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C16H16N4OS2 — CID 848410

IUPAC2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccccc1
InChIInChI=1S/C16H16N4OS2/c1-20-14(10-13-8-5-9-22-13)18-19-16(20)23-11-15(21)17-12-6-3-2-4-7-12/h2-9H,10-11H2,1H3,(H,17,21)
InChIKeyVOCGZDFGLQUDED-UHFFFAOYSA-N
MW344.47 g/mol
LogP3.20
Rot. Bonds6

About 2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 848410) has the molecular formula C16H16N4OS2 and a molecular weight of 344.47 g/mol. Its IUPAC name is 2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID848410
Molecular FormulaC16H16N4OS2
Molecular Weight344.47 g/mol
Exact Mass344.08
IUPAC Name2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccccc1
InChIInChI=1S/C16H16N4OS2/c1-20-14(10-13-8-5-9-22-13)18-19-16(20)23-11-15(21)17-12-6-3-2-4-7-12/h2-9H,10-11H2,1H3,(H,17,21)
InChIKeyVOCGZDFGLQUDED-UHFFFAOYSA-N
XLogP3.20
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.47
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 848410) is 2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is Cn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccccc1.
What is the InChIKey of 2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is VOCGZDFGLQUDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS2/c1-20-14(10-13-8-5-9-22-13)18-19-16(20)23-11-15(21)17-12-6-3-2-4-7-12/h2-9H,10-11H2,1H3,(H,17,21).
What are the key properties of 2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 344.47 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 848410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).