5-[2-(4-chlorophenyl)-1,3-benzothiazol-6-yl]-2H-triazole-4-carbonitrile

C16H8ClN5S — CID 122479044

IUPAC5-[2-(4-chlorophenyl)-1,3-benzothiazol-6-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1ccc2nc(-c3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C16H8ClN5S/c17-11-4-1-9(2-5-11)16-19-12-6-3-10(7-14(12)23-16)15-13(8-18)20-22-21-15/h1-7H,(H,20,21,22)
InChIKeyGIOUINQAGABFFL-UHFFFAOYSA-N
MW337.80 g/mol
LogP4.27
Rot. Bonds2

About 5-[2-(4-chlorophenyl)-1,3-benzothiazol-6-yl]-2H-triazole-4-carbonitrile

5-[2-(4-chlorophenyl)-1,3-benzothiazol-6-yl]-2H-triazole-4-carbonitrile (PubChem CID 122479044) has the molecular formula C16H8ClN5S and a molecular weight of 337.80 g/mol. Its IUPAC name is 5-[2-(4-chlorophenyl)-1,3-benzothiazol-6-yl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[2-(4-chlorophenyl)-1,3-benzothiazol-6-yl]-2H-triazole-4-carbonitrile
PubChem CID122479044
Molecular FormulaC16H8ClN5S
Molecular Weight337.80 g/mol
Exact Mass337.02
IUPAC Name5-[2-(4-chlorophenyl)-1,3-benzothiazol-6-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1ccc2nc(-c3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C16H8ClN5S/c17-11-4-1-9(2-5-11)16-19-12-6-3-10(7-14(12)23-16)15-13(8-18)20-22-21-15/h1-7H,(H,20,21,22)
InChIKeyGIOUINQAGABFFL-UHFFFAOYSA-N
XLogP4.27
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.80
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chlorophenyl)-1,3-benzothiazol-6-yl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[2-(4-chlorophenyl)-1,3-benzothiazol-6-yl]-2H-triazole-4-carbonitrile (CID 122479044) is 5-[2-(4-chlorophenyl)-1,3-benzothiazol-6-yl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[2-(4-chlorophenyl)-1,3-benzothiazol-6-yl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[2-(4-chlorophenyl)-1,3-benzothiazol-6-yl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1ccc2nc(-c3ccc(Cl)cc3)sc2c1.
What is the InChIKey of 5-[2-(4-chlorophenyl)-1,3-benzothiazol-6-yl]-2H-triazole-4-carbonitrile?
The InChIKey is GIOUINQAGABFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClN5S/c17-11-4-1-9(2-5-11)16-19-12-6-3-10(7-14(12)23-16)15-13(8-18)20-22-21-15/h1-7H,(H,20,21,22).
What are the key properties of 5-[2-(4-chlorophenyl)-1,3-benzothiazol-6-yl]-2H-triazole-4-carbonitrile?
5-[2-(4-chlorophenyl)-1,3-benzothiazol-6-yl]-2H-triazole-4-carbonitrile has a molecular weight of 337.80 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chlorophenyl)-1,3-benzothiazol-6-yl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122479044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).