3-thiophen-2-yl-5-(2,4,5-trimethyloxolan-3-yl)-1H-1,2,4-triazole

C13H17N3OS — CID 65155344

IUPAC3-thiophen-2-yl-5-(2,4,5-trimethyloxolan-3-yl)-1H-1,2,4-triazole
SMILESCC1OC(C)C(c2nc(-c3cccs3)n[nH]2)C1C
InChIInChI=1S/C13H17N3OS/c1-7-8(2)17-9(3)11(7)13-14-12(15-16-13)10-5-4-6-18-10/h4-9,11H,1-3H3,(H,14,15,16)
InChIKeyPBGGTBPVLWKDBK-UHFFFAOYSA-N
MW263.37 g/mol
LogP3.06
Rot. Bonds2

About 3-thiophen-2-yl-5-(2,4,5-trimethyloxolan-3-yl)-1H-1,2,4-triazole

3-thiophen-2-yl-5-(2,4,5-trimethyloxolan-3-yl)-1H-1,2,4-triazole (PubChem CID 65155344) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 3-thiophen-2-yl-5-(2,4,5-trimethyloxolan-3-yl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-thiophen-2-yl-5-(2,4,5-trimethyloxolan-3-yl)-1H-1,2,4-triazole
PubChem CID65155344
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name3-thiophen-2-yl-5-(2,4,5-trimethyloxolan-3-yl)-1H-1,2,4-triazole
SMILESCC1OC(C)C(c2nc(-c3cccs3)n[nH]2)C1C
InChIInChI=1S/C13H17N3OS/c1-7-8(2)17-9(3)11(7)13-14-12(15-16-13)10-5-4-6-18-10/h4-9,11H,1-3H3,(H,14,15,16)
InChIKeyPBGGTBPVLWKDBK-UHFFFAOYSA-N
XLogP3.06
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-thiophen-2-yl-5-(2,4,5-trimethyloxolan-3-yl)-1H-1,2,4-triazole?
The IUPAC name of 3-thiophen-2-yl-5-(2,4,5-trimethyloxolan-3-yl)-1H-1,2,4-triazole (CID 65155344) is 3-thiophen-2-yl-5-(2,4,5-trimethyloxolan-3-yl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-thiophen-2-yl-5-(2,4,5-trimethyloxolan-3-yl)-1H-1,2,4-triazole?
The canonical SMILES for 3-thiophen-2-yl-5-(2,4,5-trimethyloxolan-3-yl)-1H-1,2,4-triazole is CC1OC(C)C(c2nc(-c3cccs3)n[nH]2)C1C.
What is the InChIKey of 3-thiophen-2-yl-5-(2,4,5-trimethyloxolan-3-yl)-1H-1,2,4-triazole?
The InChIKey is PBGGTBPVLWKDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-7-8(2)17-9(3)11(7)13-14-12(15-16-13)10-5-4-6-18-10/h4-9,11H,1-3H3,(H,14,15,16).
What are the key properties of 3-thiophen-2-yl-5-(2,4,5-trimethyloxolan-3-yl)-1H-1,2,4-triazole?
3-thiophen-2-yl-5-(2,4,5-trimethyloxolan-3-yl)-1H-1,2,4-triazole has a molecular weight of 263.37 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiophen-2-yl-5-(2,4,5-trimethyloxolan-3-yl)-1H-1,2,4-triazole is sourced from PubChem (CID 65155344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).