2-(difluoromethyl)-N-[(3-methyltriazol-4-yl)methyl]-1,3-benzothiazol-6-amine

C12H11F2N5S — CID 122158134

IUPAC2-(difluoromethyl)-N-[(3-methyltriazol-4-yl)methyl]-1,3-benzothiazol-6-amine
SMILESCn1nncc1CNc1ccc2nc(C(F)F)sc2c1
InChIInChI=1S/C12H11F2N5S/c1-19-8(6-16-18-19)5-15-7-2-3-9-10(4-7)20-12(17-9)11(13)14/h2-4,6,11,15H,5H2,1H3
InChIKeyLGZJHIOTKOVTGE-UHFFFAOYSA-N
MW295.32 g/mol
LogP2.97
Rot. Bonds4

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

2-(difluoromethyl)-N-[(3-methyltriazol-4-yl)methyl]-1,3-benzothiazol-6-amine (PubChem CID 122158134) has the molecular formula C12H11F2N5S and a molecular weight of 295.32 g/mol. Its IUPAC name is 2-(difluoromethyl)-N-[(3-methyltriazol-4-yl)methyl]-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-(difluoromethyl)-N-[(3-methyltriazol-4-yl)methyl]-1,3-benzothiazol-6-amine
PubChem CID122158134
Molecular FormulaC12H11F2N5S
Molecular Weight295.32 g/mol
Exact Mass295.07
IUPAC Name2-(difluoromethyl)-N-[(3-methyltriazol-4-yl)methyl]-1,3-benzothiazol-6-amine
SMILESCn1nncc1CNc1ccc2nc(C(F)F)sc2c1
InChIInChI=1S/C12H11F2N5S/c1-19-8(6-16-18-19)5-15-7-2-3-9-10(4-7)20-12(17-9)11(13)14/h2-4,6,11,15H,5H2,1H3
InChIKeyLGZJHIOTKOVTGE-UHFFFAOYSA-N
XLogP2.97
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-N-[(3-methyltriazol-4-yl)methyl]-1,3-benzothiazol-6-amine?
The IUPAC name of 2-(difluoromethyl)-N-[(3-methyltriazol-4-yl)methyl]-1,3-benzothiazol-6-amine (CID 122158134) is 2-(difluoromethyl)-N-[(3-methyltriazol-4-yl)methyl]-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-(difluoromethyl)-N-[(3-methyltriazol-4-yl)methyl]-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-(difluoromethyl)-N-[(3-methyltriazol-4-yl)methyl]-1,3-benzothiazol-6-amine is Cn1nncc1CNc1ccc2nc(C(F)F)sc2c1.
What is the InChIKey of 2-(difluoromethyl)-N-[(3-methyltriazol-4-yl)methyl]-1,3-benzothiazol-6-amine?
The InChIKey is LGZJHIOTKOVTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N5S/c1-19-8(6-16-18-19)5-15-7-2-3-9-10(4-7)20-12(17-9)11(13)14/h2-4,6,11,15H,5H2,1H3.
What are the key properties of 2-(difluoromethyl)-N-[(3-methyltriazol-4-yl)methyl]-1,3-benzothiazol-6-amine?
2-(difluoromethyl)-N-[(3-methyltriazol-4-yl)methyl]-1,3-benzothiazol-6-amine has a molecular weight of 295.32 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-N-[(3-methyltriazol-4-yl)methyl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 122158134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).