3-thiophen-3-yl-1,2,4-benzotriazine

C11H7N3S — CID 54072870

IUPAC3-thiophen-3-yl-1,2,4-benzotriazine
SMILESc1ccc2nc(-c3ccsc3)nnc2c1
InChIInChI=1S/C11H7N3S/c1-2-4-10-9(3-1)12-11(14-13-10)8-5-6-15-7-8/h1-7H
InChIKeyASUBPYFTHOPMNW-UHFFFAOYSA-N
MW213.27 g/mol
LogP2.75
Rot. Bonds1

About 3-thiophen-3-yl-1,2,4-benzotriazine

3-thiophen-3-yl-1,2,4-benzotriazine (PubChem CID 54072870) has the molecular formula C11H7N3S and a molecular weight of 213.27 g/mol. Its IUPAC name is 3-thiophen-3-yl-1,2,4-benzotriazine.

Molecular Properties

Compound Name3-thiophen-3-yl-1,2,4-benzotriazine
PubChem CID54072870
Molecular FormulaC11H7N3S
Molecular Weight213.27 g/mol
Exact Mass213.04
IUPAC Name3-thiophen-3-yl-1,2,4-benzotriazine
SMILESc1ccc2nc(-c3ccsc3)nnc2c1
InChIInChI=1S/C11H7N3S/c1-2-4-10-9(3-1)12-11(14-13-10)8-5-6-15-7-8/h1-7H
InChIKeyASUBPYFTHOPMNW-UHFFFAOYSA-N
XLogP2.75
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.27
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-thiophen-3-yl-1,2,4-benzotriazine?
The IUPAC name of 3-thiophen-3-yl-1,2,4-benzotriazine (CID 54072870) is 3-thiophen-3-yl-1,2,4-benzotriazine.
What is the SMILES notation for 3-thiophen-3-yl-1,2,4-benzotriazine?
The canonical SMILES for 3-thiophen-3-yl-1,2,4-benzotriazine is c1ccc2nc(-c3ccsc3)nnc2c1.
What is the InChIKey of 3-thiophen-3-yl-1,2,4-benzotriazine?
The InChIKey is ASUBPYFTHOPMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3S/c1-2-4-10-9(3-1)12-11(14-13-10)8-5-6-15-7-8/h1-7H.
What are the key properties of 3-thiophen-3-yl-1,2,4-benzotriazine?
3-thiophen-3-yl-1,2,4-benzotriazine has a molecular weight of 213.27 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiophen-3-yl-1,2,4-benzotriazine is sourced from PubChem (CID 54072870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).