4-(furan-2-ylmethyl)-3-(oxan-4-ylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole

C16H17N3O2S2 — CID 99624382

IUPAC4-(furan-2-ylmethyl)-3-(oxan-4-ylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole
SMILESc1coc(Cn2c(SC3CCOCC3)nnc2-c2cccs2)c1
InChIInChI=1S/C16H17N3O2S2/c1-3-12(21-7-1)11-19-15(14-4-2-10-22-14)17-18-16(19)23-13-5-8-20-9-6-13/h1-4,7,10,13H,5-6,8-9,11H2
InChIKeyOGBWGMGCIXEUCU-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.92
Rot. Bonds5

About 4-(furan-2-ylmethyl)-3-(oxan-4-ylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole

4-(furan-2-ylmethyl)-3-(oxan-4-ylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 99624382) has the molecular formula C16H17N3O2S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 4-(furan-2-ylmethyl)-3-(oxan-4-ylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name4-(furan-2-ylmethyl)-3-(oxan-4-ylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole
PubChem CID99624382
Molecular FormulaC16H17N3O2S2
Molecular Weight347.46 g/mol
Exact Mass347.08
IUPAC Name4-(furan-2-ylmethyl)-3-(oxan-4-ylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole
SMILESc1coc(Cn2c(SC3CCOCC3)nnc2-c2cccs2)c1
InChIInChI=1S/C16H17N3O2S2/c1-3-12(21-7-1)11-19-15(14-4-2-10-22-14)17-18-16(19)23-13-5-8-20-9-6-13/h1-4,7,10,13H,5-6,8-9,11H2
InChIKeyOGBWGMGCIXEUCU-UHFFFAOYSA-N
XLogP3.92
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-ylmethyl)-3-(oxan-4-ylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 4-(furan-2-ylmethyl)-3-(oxan-4-ylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole (CID 99624382) is 4-(furan-2-ylmethyl)-3-(oxan-4-ylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 4-(furan-2-ylmethyl)-3-(oxan-4-ylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 4-(furan-2-ylmethyl)-3-(oxan-4-ylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole is c1coc(Cn2c(SC3CCOCC3)nnc2-c2cccs2)c1.
What is the InChIKey of 4-(furan-2-ylmethyl)-3-(oxan-4-ylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is OGBWGMGCIXEUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S2/c1-3-12(21-7-1)11-19-15(14-4-2-10-22-14)17-18-16(19)23-13-5-8-20-9-6-13/h1-4,7,10,13H,5-6,8-9,11H2.
What are the key properties of 4-(furan-2-ylmethyl)-3-(oxan-4-ylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole?
4-(furan-2-ylmethyl)-3-(oxan-4-ylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 347.46 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-ylmethyl)-3-(oxan-4-ylsulfanyl)-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 99624382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).