3-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-methylpropyl)-1,2,4-oxadiazole

C14H17N5O2S — CID 51077167

IUPAC3-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-methylpropyl)-1,2,4-oxadiazole
SMILESCC(C)Cc1nc(CSc2nncn2Cc2ccco2)no1
InChIInChI=1S/C14H17N5O2S/c1-10(2)6-13-16-12(18-21-13)8-22-14-17-15-9-19(14)7-11-4-3-5-20-11/h3-5,9-10H,6-8H2,1-2H3
InChIKeyQPVNDTKKRGIMOB-UHFFFAOYSA-N
MW319.39 g/mol
LogP2.79
Rot. Bonds7

About 3-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-methylpropyl)-1,2,4-oxadiazole

3-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-methylpropyl)-1,2,4-oxadiazole (PubChem CID 51077167) has the molecular formula C14H17N5O2S and a molecular weight of 319.39 g/mol. Its IUPAC name is 3-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-methylpropyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-methylpropyl)-1,2,4-oxadiazole
PubChem CID51077167
Molecular FormulaC14H17N5O2S
Molecular Weight319.39 g/mol
Exact Mass319.11
IUPAC Name3-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-methylpropyl)-1,2,4-oxadiazole
SMILESCC(C)Cc1nc(CSc2nncn2Cc2ccco2)no1
InChIInChI=1S/C14H17N5O2S/c1-10(2)6-13-16-12(18-21-13)8-22-14-17-15-9-19(14)7-11-4-3-5-20-11/h3-5,9-10H,6-8H2,1-2H3
InChIKeyQPVNDTKKRGIMOB-UHFFFAOYSA-N
XLogP2.79
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-methylpropyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-methylpropyl)-1,2,4-oxadiazole (CID 51077167) is 3-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-methylpropyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-methylpropyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-methylpropyl)-1,2,4-oxadiazole is CC(C)Cc1nc(CSc2nncn2Cc2ccco2)no1.
What is the InChIKey of 3-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-methylpropyl)-1,2,4-oxadiazole?
The InChIKey is QPVNDTKKRGIMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2S/c1-10(2)6-13-16-12(18-21-13)8-22-14-17-15-9-19(14)7-11-4-3-5-20-11/h3-5,9-10H,6-8H2,1-2H3.
What are the key properties of 3-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-methylpropyl)-1,2,4-oxadiazole?
3-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-methylpropyl)-1,2,4-oxadiazole has a molecular weight of 319.39 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-methylpropyl)-1,2,4-oxadiazole is sourced from PubChem (CID 51077167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).