2-[[5-(2-methylfuran-3-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide

C21H20N4O2S2 — CID 645038

IUPAC2-[[5-(2-methylfuran-3-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1ccc(-n2c(SCC(=O)NCc3cccs3)nnc2-c2ccoc2C)cc1
InChIInChI=1S/C21H20N4O2S2/c1-14-5-7-16(8-6-14)25-20(18-9-10-27-15(18)2)23-24-21(25)29-13-19(26)22-12-17-4-3-11-28-17/h3-11H,12-13H2,1-2H3,(H,22,26)
InChIKeyMXSBMTRMDLRBKY-UHFFFAOYSA-N
MW424.55 g/mol
LogP4.61
Rot. Bonds7

About 2-[[5-(2-methylfuran-3-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide

2-[[5-(2-methylfuran-3-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 645038) has the molecular formula C21H20N4O2S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 2-[[5-(2-methylfuran-3-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-methylfuran-3-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID645038
Molecular FormulaC21H20N4O2S2
Molecular Weight424.55 g/mol
Exact Mass424.10
IUPAC Name2-[[5-(2-methylfuran-3-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1ccc(-n2c(SCC(=O)NCc3cccs3)nnc2-c2ccoc2C)cc1
InChIInChI=1S/C21H20N4O2S2/c1-14-5-7-16(8-6-14)25-20(18-9-10-27-15(18)2)23-24-21(25)29-13-19(26)22-12-17-4-3-11-28-17/h3-11H,12-13H2,1-2H3,(H,22,26)
InChIKeyMXSBMTRMDLRBKY-UHFFFAOYSA-N
XLogP4.61
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methylfuran-3-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[[5-(2-methylfuran-3-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide (CID 645038) is 2-[[5-(2-methylfuran-3-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[5-(2-methylfuran-3-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[5-(2-methylfuran-3-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide is Cc1ccc(-n2c(SCC(=O)NCc3cccs3)nnc2-c2ccoc2C)cc1.
What is the InChIKey of 2-[[5-(2-methylfuran-3-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is MXSBMTRMDLRBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S2/c1-14-5-7-16(8-6-14)25-20(18-9-10-27-15(18)2)23-24-21(25)29-13-19(26)22-12-17-4-3-11-28-17/h3-11H,12-13H2,1-2H3,(H,22,26).
What are the key properties of 2-[[5-(2-methylfuran-3-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
2-[[5-(2-methylfuran-3-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 424.55 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methylfuran-3-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 645038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).