3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine

C15H16N4S — CID 62538876

IUPAC3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine
SMILESNc1ccc2nnc(-c3cc4c(s3)CCCCC4)n2c1
InChIInChI=1S/C15H16N4S/c16-11-6-7-14-17-18-15(19(14)9-11)13-8-10-4-2-1-3-5-12(10)20-13/h6-9H,1-5,16H2
InChIKeyDUILHLRALMJVMW-UHFFFAOYSA-N
MW284.39 g/mol
LogP3.31
Rot. Bonds1

About 3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine

3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine (PubChem CID 62538876) has the molecular formula C15H16N4S and a molecular weight of 284.39 g/mol. Its IUPAC name is 3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine.

Molecular Properties

Compound Name3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine
PubChem CID62538876
Molecular FormulaC15H16N4S
Molecular Weight284.39 g/mol
Exact Mass284.11
IUPAC Name3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine
SMILESNc1ccc2nnc(-c3cc4c(s3)CCCCC4)n2c1
InChIInChI=1S/C15H16N4S/c16-11-6-7-14-17-18-15(19(14)9-11)13-8-10-4-2-1-3-5-12(10)20-13/h6-9H,1-5,16H2
InChIKeyDUILHLRALMJVMW-UHFFFAOYSA-N
XLogP3.31
TPSA56.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine?
The IUPAC name of 3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine (CID 62538876) is 3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine.
What is the SMILES notation for 3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine?
The canonical SMILES for 3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine is Nc1ccc2nnc(-c3cc4c(s3)CCCCC4)n2c1.
What is the InChIKey of 3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine?
The InChIKey is DUILHLRALMJVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4S/c16-11-6-7-14-17-18-15(19(14)9-11)13-8-10-4-2-1-3-5-12(10)20-13/h6-9H,1-5,16H2.
What are the key properties of 3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine?
3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine has a molecular weight of 284.39 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine is sourced from PubChem (CID 62538876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).