2-(benzotriazol-1-yloxymethyl)-5-thiophen-2-yl-1,3,4-oxadiazole

C13H9N5O2S — CID 7668650

IUPAC2-(benzotriazol-1-yloxymethyl)-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESc1csc(-c2nnc(COn3nnc4ccccc43)o2)c1
InChIInChI=1S/C13H9N5O2S/c1-2-5-10-9(4-1)14-17-18(10)19-8-12-15-16-13(20-12)11-6-3-7-21-11/h1-7H,8H2
InChIKeyZTARVCWJQAMZKV-UHFFFAOYSA-N
MW299.31 g/mol
LogP2.17
Rot. Bonds4

About 2-(benzotriazol-1-yloxymethyl)-5-thiophen-2-yl-1,3,4-oxadiazole

2-(benzotriazol-1-yloxymethyl)-5-thiophen-2-yl-1,3,4-oxadiazole (PubChem CID 7668650) has the molecular formula C13H9N5O2S and a molecular weight of 299.31 g/mol. Its IUPAC name is 2-(benzotriazol-1-yloxymethyl)-5-thiophen-2-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(benzotriazol-1-yloxymethyl)-5-thiophen-2-yl-1,3,4-oxadiazole
PubChem CID7668650
Molecular FormulaC13H9N5O2S
Molecular Weight299.31 g/mol
Exact Mass299.05
IUPAC Name2-(benzotriazol-1-yloxymethyl)-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESc1csc(-c2nnc(COn3nnc4ccccc43)o2)c1
InChIInChI=1S/C13H9N5O2S/c1-2-5-10-9(4-1)14-17-18(10)19-8-12-15-16-13(20-12)11-6-3-7-21-11/h1-7H,8H2
InChIKeyZTARVCWJQAMZKV-UHFFFAOYSA-N
XLogP2.17
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yloxymethyl)-5-thiophen-2-yl-1,3,4-oxadiazole?
The IUPAC name of 2-(benzotriazol-1-yloxymethyl)-5-thiophen-2-yl-1,3,4-oxadiazole (CID 7668650) is 2-(benzotriazol-1-yloxymethyl)-5-thiophen-2-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(benzotriazol-1-yloxymethyl)-5-thiophen-2-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-(benzotriazol-1-yloxymethyl)-5-thiophen-2-yl-1,3,4-oxadiazole is c1csc(-c2nnc(COn3nnc4ccccc43)o2)c1.
What is the InChIKey of 2-(benzotriazol-1-yloxymethyl)-5-thiophen-2-yl-1,3,4-oxadiazole?
The InChIKey is ZTARVCWJQAMZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5O2S/c1-2-5-10-9(4-1)14-17-18(10)19-8-12-15-16-13(20-12)11-6-3-7-21-11/h1-7H,8H2.
What are the key properties of 2-(benzotriazol-1-yloxymethyl)-5-thiophen-2-yl-1,3,4-oxadiazole?
2-(benzotriazol-1-yloxymethyl)-5-thiophen-2-yl-1,3,4-oxadiazole has a molecular weight of 299.31 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yloxymethyl)-5-thiophen-2-yl-1,3,4-oxadiazole is sourced from PubChem (CID 7668650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).