1-(1,3-benzothiazol-2-ylmethyl)-5-(difluoromethyl)triazole-4-carboxylic acid

C12H8F2N4O2S — CID 102644547

IUPAC1-(1,3-benzothiazol-2-ylmethyl)-5-(difluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2nc3ccccc3s2)c1C(F)F
InChIInChI=1S/C12H8F2N4O2S/c13-11(14)10-9(12(19)20)16-17-18(10)5-8-15-6-3-1-2-4-7(6)21-8/h1-4,11H,5H2,(H,19,20)
InChIKeyNJLWLRSAVHSEOO-UHFFFAOYSA-N
MW310.29 g/mol
LogP2.57
Rot. Bonds4

About 1-(1,3-benzothiazol-2-ylmethyl)-5-(difluoromethyl)triazole-4-carboxylic acid

1-(1,3-benzothiazol-2-ylmethyl)-5-(difluoromethyl)triazole-4-carboxylic acid (PubChem CID 102644547) has the molecular formula C12H8F2N4O2S and a molecular weight of 310.29 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)-5-(difluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)-5-(difluoromethyl)triazole-4-carboxylic acid
PubChem CID102644547
Molecular FormulaC12H8F2N4O2S
Molecular Weight310.29 g/mol
Exact Mass310.03
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)-5-(difluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2nc3ccccc3s2)c1C(F)F
InChIInChI=1S/C12H8F2N4O2S/c13-11(14)10-9(12(19)20)16-17-18(10)5-8-15-6-3-1-2-4-7(6)21-8/h1-4,11H,5H2,(H,19,20)
InChIKeyNJLWLRSAVHSEOO-UHFFFAOYSA-N
XLogP2.57
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-5-(difluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-5-(difluoromethyl)triazole-4-carboxylic acid (CID 102644547) is 1-(1,3-benzothiazol-2-ylmethyl)-5-(difluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)-5-(difluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)-5-(difluoromethyl)triazole-4-carboxylic acid is O=C(O)c1nnn(Cc2nc3ccccc3s2)c1C(F)F.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)-5-(difluoromethyl)triazole-4-carboxylic acid?
The InChIKey is NJLWLRSAVHSEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N4O2S/c13-11(14)10-9(12(19)20)16-17-18(10)5-8-15-6-3-1-2-4-7(6)21-8/h1-4,11H,5H2,(H,19,20).
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)-5-(difluoromethyl)triazole-4-carboxylic acid?
1-(1,3-benzothiazol-2-ylmethyl)-5-(difluoromethyl)triazole-4-carboxylic acid has a molecular weight of 310.29 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethyl)-5-(difluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102644547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).