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

C16H16N4O2S — CID 3213602

IUPAC2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCc1occc1-c1nnc(SCC(=O)Nc2ccccc2)n1C
InChIInChI=1S/C16H16N4O2S/c1-11-13(8-9-22-11)15-18-19-16(20(15)2)23-10-14(21)17-12-6-4-3-5-7-12/h3-9H,10H2,1-2H3,(H,17,21)
InChIKeyZIQYDDLSPZRDDA-UHFFFAOYSA-N
MW328.40 g/mol
LogP3.11
Rot. Bonds5

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

2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 3213602) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID3213602
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCc1occc1-c1nnc(SCC(=O)Nc2ccccc2)n1C
InChIInChI=1S/C16H16N4O2S/c1-11-13(8-9-22-11)15-18-19-16(20(15)2)23-10-14(21)17-12-6-4-3-5-7-12/h3-9H,10H2,1-2H3,(H,17,21)
InChIKeyZIQYDDLSPZRDDA-UHFFFAOYSA-N
XLogP3.11
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 53.11
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-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 3213602) is 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2)n1C.
What is the InChIKey of 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is ZIQYDDLSPZRDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-11-13(8-9-22-11)15-18-19-16(20(15)2)23-10-14(21)17-12-6-4-3-5-7-12/h3-9H,10H2,1-2H3,(H,17,21).
What are the key properties of 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 328.40 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 3213602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).