6-fluoro-2-[4-(1,2,4-triazol-1-ylmethyl)triazol-1-yl]-1,3-benzothiazole

C12H8FN7S — CID 167784275

IUPAC6-fluoro-2-[4-(1,2,4-triazol-1-ylmethyl)triazol-1-yl]-1,3-benzothiazole
SMILESFc1ccc2nc(-n3cc(Cn4cncn4)nn3)sc2c1
InChIInChI=1S/C12H8FN7S/c13-8-1-2-10-11(3-8)21-12(16-10)20-5-9(17-18-20)4-19-7-14-6-15-19/h1-3,5-7H,4H2
InChIKeySHABVZWUAZUSMV-UHFFFAOYSA-N
MW301.31 g/mol
LogP1.66
Rot. Bonds3

About 6-fluoro-2-[4-(1,2,4-triazol-1-ylmethyl)triazol-1-yl]-1,3-benzothiazole

6-fluoro-2-[4-(1,2,4-triazol-1-ylmethyl)triazol-1-yl]-1,3-benzothiazole (PubChem CID 167784275) has the molecular formula C12H8FN7S and a molecular weight of 301.31 g/mol. Its IUPAC name is 6-fluoro-2-[4-(1,2,4-triazol-1-ylmethyl)triazol-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-fluoro-2-[4-(1,2,4-triazol-1-ylmethyl)triazol-1-yl]-1,3-benzothiazole
PubChem CID167784275
Molecular FormulaC12H8FN7S
Molecular Weight301.31 g/mol
Exact Mass301.05
IUPAC Name6-fluoro-2-[4-(1,2,4-triazol-1-ylmethyl)triazol-1-yl]-1,3-benzothiazole
SMILESFc1ccc2nc(-n3cc(Cn4cncn4)nn3)sc2c1
InChIInChI=1S/C12H8FN7S/c13-8-1-2-10-11(3-8)21-12(16-10)20-5-9(17-18-20)4-19-7-14-6-15-19/h1-3,5-7H,4H2
InChIKeySHABVZWUAZUSMV-UHFFFAOYSA-N
XLogP1.66
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[4-(1,2,4-triazol-1-ylmethyl)triazol-1-yl]-1,3-benzothiazole?
The IUPAC name of 6-fluoro-2-[4-(1,2,4-triazol-1-ylmethyl)triazol-1-yl]-1,3-benzothiazole (CID 167784275) is 6-fluoro-2-[4-(1,2,4-triazol-1-ylmethyl)triazol-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 6-fluoro-2-[4-(1,2,4-triazol-1-ylmethyl)triazol-1-yl]-1,3-benzothiazole?
The canonical SMILES for 6-fluoro-2-[4-(1,2,4-triazol-1-ylmethyl)triazol-1-yl]-1,3-benzothiazole is Fc1ccc2nc(-n3cc(Cn4cncn4)nn3)sc2c1.
What is the InChIKey of 6-fluoro-2-[4-(1,2,4-triazol-1-ylmethyl)triazol-1-yl]-1,3-benzothiazole?
The InChIKey is SHABVZWUAZUSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN7S/c13-8-1-2-10-11(3-8)21-12(16-10)20-5-9(17-18-20)4-19-7-14-6-15-19/h1-3,5-7H,4H2.
What are the key properties of 6-fluoro-2-[4-(1,2,4-triazol-1-ylmethyl)triazol-1-yl]-1,3-benzothiazole?
6-fluoro-2-[4-(1,2,4-triazol-1-ylmethyl)triazol-1-yl]-1,3-benzothiazole has a molecular weight of 301.31 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[4-(1,2,4-triazol-1-ylmethyl)triazol-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 167784275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).