[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)phenyl]methanamine

C15H16N4S — CID 82166732

IUPAC[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)phenyl]methanamine
SMILESNCc1ccc(-c2nnc3sc4c(n23)CCCC4)cc1
InChIInChI=1S/C15H16N4S/c16-9-10-5-7-11(8-6-10)14-17-18-15-19(14)12-3-1-2-4-13(12)20-15/h5-8H,1-4,9,16H2
InChIKeyJRYQQPHQKBGYFR-UHFFFAOYSA-N
MW284.39 g/mol
LogP2.80
Rot. Bonds2

About [4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)phenyl]methanamine

[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)phenyl]methanamine (PubChem CID 82166732) has the molecular formula C15H16N4S and a molecular weight of 284.39 g/mol. Its IUPAC name is [4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)phenyl]methanamine.

Molecular Properties

Compound Name[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)phenyl]methanamine
PubChem CID82166732
Molecular FormulaC15H16N4S
Molecular Weight284.39 g/mol
Exact Mass284.11
IUPAC Name[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)phenyl]methanamine
SMILESNCc1ccc(-c2nnc3sc4c(n23)CCCC4)cc1
InChIInChI=1S/C15H16N4S/c16-9-10-5-7-11(8-6-10)14-17-18-15-19(14)12-3-1-2-4-13(12)20-15/h5-8H,1-4,9,16H2
InChIKeyJRYQQPHQKBGYFR-UHFFFAOYSA-N
XLogP2.80
TPSA56.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)phenyl]methanamine?
The IUPAC name of [4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)phenyl]methanamine (CID 82166732) is [4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)phenyl]methanamine.
What is the SMILES notation for [4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)phenyl]methanamine?
The canonical SMILES for [4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)phenyl]methanamine is NCc1ccc(-c2nnc3sc4c(n23)CCCC4)cc1.
What is the InChIKey of [4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)phenyl]methanamine?
The InChIKey is JRYQQPHQKBGYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4S/c16-9-10-5-7-11(8-6-10)14-17-18-15-19(14)12-3-1-2-4-13(12)20-15/h5-8H,1-4,9,16H2.
What are the key properties of [4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)phenyl]methanamine?
[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)phenyl]methanamine has a molecular weight of 284.39 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)phenyl]methanamine is sourced from PubChem (CID 82166732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).