N-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C14H15N5S — CID 53499873

IUPACN-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESc1cc2nncn2nc1NCc1cc2c(s1)CCCC2
InChIInChI=1S/C14H15N5S/c1-2-4-12-10(3-1)7-11(20-12)8-15-13-5-6-14-17-16-9-19(14)18-13/h5-7,9H,1-4,8H2,(H,15,18)
InChIKeyCEVFBXCCEBGIIG-UHFFFAOYSA-N
MW285.38 g/mol
LogP2.68
Rot. Bonds3

About N-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 53499873) has the molecular formula C14H15N5S and a molecular weight of 285.38 g/mol. Its IUPAC name is N-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID53499873
Molecular FormulaC14H15N5S
Molecular Weight285.38 g/mol
Exact Mass285.10
IUPAC NameN-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESc1cc2nncn2nc1NCc1cc2c(s1)CCCC2
InChIInChI=1S/C14H15N5S/c1-2-4-12-10(3-1)7-11(20-12)8-15-13-5-6-14-17-16-9-19(14)18-13/h5-7,9H,1-4,8H2,(H,15,18)
InChIKeyCEVFBXCCEBGIIG-UHFFFAOYSA-N
XLogP2.68
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 53499873) is N-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is c1cc2nncn2nc1NCc1cc2c(s1)CCCC2.
What is the InChIKey of N-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is CEVFBXCCEBGIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5S/c1-2-4-12-10(3-1)7-11(20-12)8-15-13-5-6-14-17-16-9-19(14)18-13/h5-7,9H,1-4,8H2,(H,15,18).
What are the key properties of N-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 285.38 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 53499873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).