2-[4-(methoxymethyl)triazol-1-yl]-1,3-benzothiazole

C11H10N4OS — CID 53299897

IUPAC2-[4-(methoxymethyl)triazol-1-yl]-1,3-benzothiazole
SMILESCOCc1cn(-c2nc3ccccc3s2)nn1
InChIInChI=1S/C11H10N4OS/c1-16-7-8-6-15(14-13-8)11-12-9-4-2-3-5-10(9)17-11/h2-6H,7H2,1H3
InChIKeyXBRJWAQOHSGDMA-UHFFFAOYSA-N
MW246.30 g/mol
LogP2.02
Rot. Bonds3

About 2-[4-(methoxymethyl)triazol-1-yl]-1,3-benzothiazole

2-[4-(methoxymethyl)triazol-1-yl]-1,3-benzothiazole (PubChem CID 53299897) has the molecular formula C11H10N4OS and a molecular weight of 246.30 g/mol. Its IUPAC name is 2-[4-(methoxymethyl)triazol-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(methoxymethyl)triazol-1-yl]-1,3-benzothiazole
PubChem CID53299897
Molecular FormulaC11H10N4OS
Molecular Weight246.30 g/mol
Exact Mass246.06
IUPAC Name2-[4-(methoxymethyl)triazol-1-yl]-1,3-benzothiazole
SMILESCOCc1cn(-c2nc3ccccc3s2)nn1
InChIInChI=1S/C11H10N4OS/c1-16-7-8-6-15(14-13-8)11-12-9-4-2-3-5-10(9)17-11/h2-6H,7H2,1H3
InChIKeyXBRJWAQOHSGDMA-UHFFFAOYSA-N
XLogP2.02
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(methoxymethyl)triazol-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-(methoxymethyl)triazol-1-yl]-1,3-benzothiazole (CID 53299897) is 2-[4-(methoxymethyl)triazol-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(methoxymethyl)triazol-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-(methoxymethyl)triazol-1-yl]-1,3-benzothiazole is COCc1cn(-c2nc3ccccc3s2)nn1.
What is the InChIKey of 2-[4-(methoxymethyl)triazol-1-yl]-1,3-benzothiazole?
The InChIKey is XBRJWAQOHSGDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4OS/c1-16-7-8-6-15(14-13-8)11-12-9-4-2-3-5-10(9)17-11/h2-6H,7H2,1H3.
What are the key properties of 2-[4-(methoxymethyl)triazol-1-yl]-1,3-benzothiazole?
2-[4-(methoxymethyl)triazol-1-yl]-1,3-benzothiazole has a molecular weight of 246.30 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methoxymethyl)triazol-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 53299897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).