N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2,1-benzothiazol-3-amine

C12H13N5S — CID 79523709

IUPACN-[(5-amino-1-methylpyrazol-4-yl)methyl]-2,1-benzothiazol-3-amine
SMILESCn1ncc(CNc2snc3ccccc23)c1N
InChIInChI=1S/C12H13N5S/c1-17-11(13)8(7-15-17)6-14-12-9-4-2-3-5-10(9)16-18-12/h2-5,7,14H,6,13H2,1H3
InChIKeyFRPOJXYBYIDFSL-UHFFFAOYSA-N
MW259.34 g/mol
LogP2.22
Rot. Bonds3

About N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2,1-benzothiazol-3-amine

N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2,1-benzothiazol-3-amine (PubChem CID 79523709) has the molecular formula C12H13N5S and a molecular weight of 259.34 g/mol. Its IUPAC name is N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2,1-benzothiazol-3-amine.

Molecular Properties

Compound NameN-[(5-amino-1-methylpyrazol-4-yl)methyl]-2,1-benzothiazol-3-amine
PubChem CID79523709
Molecular FormulaC12H13N5S
Molecular Weight259.34 g/mol
Exact Mass259.09
IUPAC NameN-[(5-amino-1-methylpyrazol-4-yl)methyl]-2,1-benzothiazol-3-amine
SMILESCn1ncc(CNc2snc3ccccc23)c1N
InChIInChI=1S/C12H13N5S/c1-17-11(13)8(7-15-17)6-14-12-9-4-2-3-5-10(9)16-18-12/h2-5,7,14H,6,13H2,1H3
InChIKeyFRPOJXYBYIDFSL-UHFFFAOYSA-N
XLogP2.22
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.34
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2,1-benzothiazol-3-amine?
The IUPAC name of N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2,1-benzothiazol-3-amine (CID 79523709) is N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2,1-benzothiazol-3-amine.
What is the SMILES notation for N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2,1-benzothiazol-3-amine?
The canonical SMILES for N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2,1-benzothiazol-3-amine is Cn1ncc(CNc2snc3ccccc23)c1N.
What is the InChIKey of N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2,1-benzothiazol-3-amine?
The InChIKey is FRPOJXYBYIDFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5S/c1-17-11(13)8(7-15-17)6-14-12-9-4-2-3-5-10(9)16-18-12/h2-5,7,14H,6,13H2,1H3.
What are the key properties of N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2,1-benzothiazol-3-amine?
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2,1-benzothiazol-3-amine has a molecular weight of 259.34 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2,1-benzothiazol-3-amine is sourced from PubChem (CID 79523709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).