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

C19H12N4S — CID 127049040

IUPAC2-[4-(benzotriazol-1-yl)phenyl]-1,3-benzothiazole
SMILESc1ccc2sc(-c3ccc(-n4nnc5ccccc54)cc3)nc2c1
InChIInChI=1S/C19H12N4S/c1-3-7-17-15(5-1)21-22-23(17)14-11-9-13(10-12-14)19-20-16-6-2-4-8-18(16)24-19/h1-12H
InChIKeyCTGSJOWYIKCALO-UHFFFAOYSA-N
MW328.40 g/mol
LogP4.70
Rot. Bonds2

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

2-[4-(benzotriazol-1-yl)phenyl]-1,3-benzothiazole (PubChem CID 127049040) has the molecular formula C19H12N4S and a molecular weight of 328.40 g/mol. Its IUPAC name is 2-[4-(benzotriazol-1-yl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(benzotriazol-1-yl)phenyl]-1,3-benzothiazole
PubChem CID127049040
Molecular FormulaC19H12N4S
Molecular Weight328.40 g/mol
Exact Mass328.08
IUPAC Name2-[4-(benzotriazol-1-yl)phenyl]-1,3-benzothiazole
SMILESc1ccc2sc(-c3ccc(-n4nnc5ccccc54)cc3)nc2c1
InChIInChI=1S/C19H12N4S/c1-3-7-17-15(5-1)21-22-23(17)14-11-9-13(10-12-14)19-20-16-6-2-4-8-18(16)24-19/h1-12H
InChIKeyCTGSJOWYIKCALO-UHFFFAOYSA-N
XLogP4.70
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 54.70
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]-1,3-benzothiazole?
The IUPAC name of 2-[4-(benzotriazol-1-yl)phenyl]-1,3-benzothiazole (CID 127049040) is 2-[4-(benzotriazol-1-yl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(benzotriazol-1-yl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-(benzotriazol-1-yl)phenyl]-1,3-benzothiazole is c1ccc2sc(-c3ccc(-n4nnc5ccccc54)cc3)nc2c1.
What is the InChIKey of 2-[4-(benzotriazol-1-yl)phenyl]-1,3-benzothiazole?
The InChIKey is CTGSJOWYIKCALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4S/c1-3-7-17-15(5-1)21-22-23(17)14-11-9-13(10-12-14)19-20-16-6-2-4-8-18(16)24-19/h1-12H.
What are the key properties of 2-[4-(benzotriazol-1-yl)phenyl]-1,3-benzothiazole?
2-[4-(benzotriazol-1-yl)phenyl]-1,3-benzothiazole has a molecular weight of 328.40 g/mol, XLogP of 4.70, 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]-1,3-benzothiazole is sourced from PubChem (CID 127049040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).