1-[(6-methyl-1,3-benzothiazol-2-yl)methyl]pyrazol-4-amine

C12H12N4S — CID 79142451

IUPAC1-[(6-methyl-1,3-benzothiazol-2-yl)methyl]pyrazol-4-amine
SMILESCc1ccc2nc(Cn3cc(N)cn3)sc2c1
InChIInChI=1S/C12H12N4S/c1-8-2-3-10-11(4-8)17-12(15-10)7-16-6-9(13)5-14-16/h2-6H,7,13H2,1H3
InChIKeyIZERBTJCAGJOTH-UHFFFAOYSA-N
MW244.32 g/mol
LogP2.43
Rot. Bonds2

About 1-[(6-methyl-1,3-benzothiazol-2-yl)methyl]pyrazol-4-amine

1-[(6-methyl-1,3-benzothiazol-2-yl)methyl]pyrazol-4-amine (PubChem CID 79142451) has the molecular formula C12H12N4S and a molecular weight of 244.32 g/mol. Its IUPAC name is 1-[(6-methyl-1,3-benzothiazol-2-yl)methyl]pyrazol-4-amine.

Molecular Properties

Compound Name1-[(6-methyl-1,3-benzothiazol-2-yl)methyl]pyrazol-4-amine
PubChem CID79142451
Molecular FormulaC12H12N4S
Molecular Weight244.32 g/mol
Exact Mass244.08
IUPAC Name1-[(6-methyl-1,3-benzothiazol-2-yl)methyl]pyrazol-4-amine
SMILESCc1ccc2nc(Cn3cc(N)cn3)sc2c1
InChIInChI=1S/C12H12N4S/c1-8-2-3-10-11(4-8)17-12(15-10)7-16-6-9(13)5-14-16/h2-6H,7,13H2,1H3
InChIKeyIZERBTJCAGJOTH-UHFFFAOYSA-N
XLogP2.43
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-methyl-1,3-benzothiazol-2-yl)methyl]pyrazol-4-amine?
The IUPAC name of 1-[(6-methyl-1,3-benzothiazol-2-yl)methyl]pyrazol-4-amine (CID 79142451) is 1-[(6-methyl-1,3-benzothiazol-2-yl)methyl]pyrazol-4-amine.
What is the SMILES notation for 1-[(6-methyl-1,3-benzothiazol-2-yl)methyl]pyrazol-4-amine?
The canonical SMILES for 1-[(6-methyl-1,3-benzothiazol-2-yl)methyl]pyrazol-4-amine is Cc1ccc2nc(Cn3cc(N)cn3)sc2c1.
What is the InChIKey of 1-[(6-methyl-1,3-benzothiazol-2-yl)methyl]pyrazol-4-amine?
The InChIKey is IZERBTJCAGJOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4S/c1-8-2-3-10-11(4-8)17-12(15-10)7-16-6-9(13)5-14-16/h2-6H,7,13H2,1H3.
What are the key properties of 1-[(6-methyl-1,3-benzothiazol-2-yl)methyl]pyrazol-4-amine?
1-[(6-methyl-1,3-benzothiazol-2-yl)methyl]pyrazol-4-amine has a molecular weight of 244.32 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methyl-1,3-benzothiazol-2-yl)methyl]pyrazol-4-amine is sourced from PubChem (CID 79142451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).