[1-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]methanamine

C11H10FN5S — CID 113313951

IUPAC[1-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]methanamine
SMILESNCc1cn(Cc2nc3ccc(F)cc3s2)nn1
InChIInChI=1S/C11H10FN5S/c12-7-1-2-9-10(3-7)18-11(14-9)6-17-5-8(4-13)15-16-17/h1-3,5H,4,6,13H2
InChIKeyVBZPCUIIVSHRQZ-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.53
Rot. Bonds3

About [1-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]methanamine

[1-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]methanamine (PubChem CID 113313951) has the molecular formula C11H10FN5S and a molecular weight of 263.30 g/mol. Its IUPAC name is [1-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]methanamine
PubChem CID113313951
Molecular FormulaC11H10FN5S
Molecular Weight263.30 g/mol
Exact Mass263.06
IUPAC Name[1-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]methanamine
SMILESNCc1cn(Cc2nc3ccc(F)cc3s2)nn1
InChIInChI=1S/C11H10FN5S/c12-7-1-2-9-10(3-7)18-11(14-9)6-17-5-8(4-13)15-16-17/h1-3,5H,4,6,13H2
InChIKeyVBZPCUIIVSHRQZ-UHFFFAOYSA-N
XLogP1.53
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]methanamine?
The IUPAC name of [1-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]methanamine (CID 113313951) is [1-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]methanamine.
What is the SMILES notation for [1-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]methanamine?
The canonical SMILES for [1-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]methanamine is NCc1cn(Cc2nc3ccc(F)cc3s2)nn1.
What is the InChIKey of [1-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]methanamine?
The InChIKey is VBZPCUIIVSHRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN5S/c12-7-1-2-9-10(3-7)18-11(14-9)6-17-5-8(4-13)15-16-17/h1-3,5H,4,6,13H2.
What are the key properties of [1-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]methanamine?
[1-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]methanamine has a molecular weight of 263.30 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]methanamine is sourced from PubChem (CID 113313951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).