2-[4-(benzotriazol-1-yl)phenyl]-6-(trifluoromethyl)-1,3-benzothiazole

C20H11F3N4S — CID 127050985

IUPAC2-[4-(benzotriazol-1-yl)phenyl]-6-(trifluoromethyl)-1,3-benzothiazole
SMILESFC(F)(F)c1ccc2nc(-c3ccc(-n4nnc5ccccc54)cc3)sc2c1
InChIInChI=1S/C20H11F3N4S/c21-20(22,23)13-7-10-16-18(11-13)28-19(24-16)12-5-8-14(9-6-12)27-17-4-2-1-3-15(17)25-26-27/h1-11H
InChIKeyYDSWCFMAHBVUHV-UHFFFAOYSA-N
MW396.40 g/mol
LogP5.72
Rot. Bonds2

About 2-[4-(benzotriazol-1-yl)phenyl]-6-(trifluoromethyl)-1,3-benzothiazole

2-[4-(benzotriazol-1-yl)phenyl]-6-(trifluoromethyl)-1,3-benzothiazole (PubChem CID 127050985) has the molecular formula C20H11F3N4S and a molecular weight of 396.40 g/mol. Its IUPAC name is 2-[4-(benzotriazol-1-yl)phenyl]-6-(trifluoromethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(benzotriazol-1-yl)phenyl]-6-(trifluoromethyl)-1,3-benzothiazole
PubChem CID127050985
Molecular FormulaC20H11F3N4S
Molecular Weight396.40 g/mol
Exact Mass396.07
IUPAC Name2-[4-(benzotriazol-1-yl)phenyl]-6-(trifluoromethyl)-1,3-benzothiazole
SMILESFC(F)(F)c1ccc2nc(-c3ccc(-n4nnc5ccccc54)cc3)sc2c1
InChIInChI=1S/C20H11F3N4S/c21-20(22,23)13-7-10-16-18(11-13)28-19(24-16)12-5-8-14(9-6-12)27-17-4-2-1-3-15(17)25-26-27/h1-11H
InChIKeyYDSWCFMAHBVUHV-UHFFFAOYSA-N
XLogP5.72
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.40
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzotriazol-1-yl)phenyl]-6-(trifluoromethyl)-1,3-benzothiazole?
The IUPAC name of 2-[4-(benzotriazol-1-yl)phenyl]-6-(trifluoromethyl)-1,3-benzothiazole (CID 127050985) is 2-[4-(benzotriazol-1-yl)phenyl]-6-(trifluoromethyl)-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(benzotriazol-1-yl)phenyl]-6-(trifluoromethyl)-1,3-benzothiazole?
The canonical SMILES for 2-[4-(benzotriazol-1-yl)phenyl]-6-(trifluoromethyl)-1,3-benzothiazole is FC(F)(F)c1ccc2nc(-c3ccc(-n4nnc5ccccc54)cc3)sc2c1.
What is the InChIKey of 2-[4-(benzotriazol-1-yl)phenyl]-6-(trifluoromethyl)-1,3-benzothiazole?
The InChIKey is YDSWCFMAHBVUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F3N4S/c21-20(22,23)13-7-10-16-18(11-13)28-19(24-16)12-5-8-14(9-6-12)27-17-4-2-1-3-15(17)25-26-27/h1-11H.
What are the key properties of 2-[4-(benzotriazol-1-yl)phenyl]-6-(trifluoromethyl)-1,3-benzothiazole?
2-[4-(benzotriazol-1-yl)phenyl]-6-(trifluoromethyl)-1,3-benzothiazole has a molecular weight of 396.40 g/mol, XLogP of 5.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzotriazol-1-yl)phenyl]-6-(trifluoromethyl)-1,3-benzothiazole is sourced from PubChem (CID 127050985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).