N-[2-(1,3-benzothiazol-2-yl)propyl]tetrazolo[1,5-b]pyridazin-6-amine

C14H13N7S — CID 166227226

IUPACN-[2-(1,3-benzothiazol-2-yl)propyl]tetrazolo[1,5-b]pyridazin-6-amine
SMILESCC(CNc1ccc2nnnn2n1)c1nc2ccccc2s1
InChIInChI=1S/C14H13N7S/c1-9(14-16-10-4-2-3-5-11(10)22-14)8-15-12-6-7-13-17-19-20-21(13)18-12/h2-7,9H,8H2,1H3,(H,15,18)
InChIKeyIYCDRUNJXWRRQO-UHFFFAOYSA-N
MW311.37 g/mol
LogP2.34
Rot. Bonds4

About N-[2-(1,3-benzothiazol-2-yl)propyl]tetrazolo[1,5-b]pyridazin-6-amine

N-[2-(1,3-benzothiazol-2-yl)propyl]tetrazolo[1,5-b]pyridazin-6-amine (PubChem CID 166227226) has the molecular formula C14H13N7S and a molecular weight of 311.37 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)propyl]tetrazolo[1,5-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)propyl]tetrazolo[1,5-b]pyridazin-6-amine
PubChem CID166227226
Molecular FormulaC14H13N7S
Molecular Weight311.37 g/mol
Exact Mass311.10
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)propyl]tetrazolo[1,5-b]pyridazin-6-amine
SMILESCC(CNc1ccc2nnnn2n1)c1nc2ccccc2s1
InChIInChI=1S/C14H13N7S/c1-9(14-16-10-4-2-3-5-11(10)22-14)8-15-12-6-7-13-17-19-20-21(13)18-12/h2-7,9H,8H2,1H3,(H,15,18)
InChIKeyIYCDRUNJXWRRQO-UHFFFAOYSA-N
XLogP2.34
TPSA80.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)propyl]tetrazolo[1,5-b]pyridazin-6-amine?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)propyl]tetrazolo[1,5-b]pyridazin-6-amine (CID 166227226) is N-[2-(1,3-benzothiazol-2-yl)propyl]tetrazolo[1,5-b]pyridazin-6-amine.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)propyl]tetrazolo[1,5-b]pyridazin-6-amine?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)propyl]tetrazolo[1,5-b]pyridazin-6-amine is CC(CNc1ccc2nnnn2n1)c1nc2ccccc2s1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)propyl]tetrazolo[1,5-b]pyridazin-6-amine?
The InChIKey is IYCDRUNJXWRRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N7S/c1-9(14-16-10-4-2-3-5-11(10)22-14)8-15-12-6-7-13-17-19-20-21(13)18-12/h2-7,9H,8H2,1H3,(H,15,18).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)propyl]tetrazolo[1,5-b]pyridazin-6-amine?
N-[2-(1,3-benzothiazol-2-yl)propyl]tetrazolo[1,5-b]pyridazin-6-amine has a molecular weight of 311.37 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)propyl]tetrazolo[1,5-b]pyridazin-6-amine is sourced from PubChem (CID 166227226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).