3-pyridin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]thiazepine

C11H12N4S — CID 16767080

IUPAC3-pyridin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]thiazepine
SMILESc1cc(-c2nnc3n2CCCCS3)ccn1
InChIInChI=1S/C11H12N4S/c1-2-8-16-11-14-13-10(15(11)7-1)9-3-5-12-6-4-9/h3-6H,1-2,7-8H2
InChIKeyKTQZOIVSEDODRY-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.23
Rot. Bonds1

About 3-pyridin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]thiazepine

3-pyridin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]thiazepine (PubChem CID 16767080) has the molecular formula C11H12N4S and a molecular weight of 232.31 g/mol. Its IUPAC name is 3-pyridin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]thiazepine.

Molecular Properties

Compound Name3-pyridin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]thiazepine
PubChem CID16767080
Molecular FormulaC11H12N4S
Molecular Weight232.31 g/mol
Exact Mass232.08
IUPAC Name3-pyridin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]thiazepine
SMILESc1cc(-c2nnc3n2CCCCS3)ccn1
InChIInChI=1S/C11H12N4S/c1-2-8-16-11-14-13-10(15(11)7-1)9-3-5-12-6-4-9/h3-6H,1-2,7-8H2
InChIKeyKTQZOIVSEDODRY-UHFFFAOYSA-N
XLogP2.23
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]thiazepine?
The IUPAC name of 3-pyridin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]thiazepine (CID 16767080) is 3-pyridin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]thiazepine.
What is the SMILES notation for 3-pyridin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]thiazepine?
The canonical SMILES for 3-pyridin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]thiazepine is c1cc(-c2nnc3n2CCCCS3)ccn1.
What is the InChIKey of 3-pyridin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]thiazepine?
The InChIKey is KTQZOIVSEDODRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4S/c1-2-8-16-11-14-13-10(15(11)7-1)9-3-5-12-6-4-9/h3-6H,1-2,7-8H2.
What are the key properties of 3-pyridin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]thiazepine?
3-pyridin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]thiazepine has a molecular weight of 232.31 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]thiazepine is sourced from PubChem (CID 16767080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).