4-[[4-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]triazol-1-yl]methyl]benzonitrile

C21H13ClN6S — CID 155255077

IUPAC4-[[4-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]triazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cc(-c3c(-c4ccc(Cl)cc4)nc4sccn34)nn2)cc1
InChIInChI=1S/C21H13ClN6S/c22-17-7-5-16(6-8-17)19-20(28-9-10-29-21(28)24-19)18-13-27(26-25-18)12-15-3-1-14(11-23)2-4-15/h1-10,13H,12H2
InChIKeyFWCFEZXIBQLREG-UHFFFAOYSA-N
MW416.90 g/mol
LogP4.89
Rot. Bonds4

About 4-[[4-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]triazol-1-yl]methyl]benzonitrile

4-[[4-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]triazol-1-yl]methyl]benzonitrile (PubChem CID 155255077) has the molecular formula C21H13ClN6S and a molecular weight of 416.90 g/mol. Its IUPAC name is 4-[[4-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]triazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]triazol-1-yl]methyl]benzonitrile
PubChem CID155255077
Molecular FormulaC21H13ClN6S
Molecular Weight416.90 g/mol
Exact Mass416.06
IUPAC Name4-[[4-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]triazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cc(-c3c(-c4ccc(Cl)cc4)nc4sccn34)nn2)cc1
InChIInChI=1S/C21H13ClN6S/c22-17-7-5-16(6-8-17)19-20(28-9-10-29-21(28)24-19)18-13-27(26-25-18)12-15-3-1-14(11-23)2-4-15/h1-10,13H,12H2
InChIKeyFWCFEZXIBQLREG-UHFFFAOYSA-N
XLogP4.89
TPSA71.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.90
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]triazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]triazol-1-yl]methyl]benzonitrile (CID 155255077) is 4-[[4-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]triazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]triazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]triazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cc(-c3c(-c4ccc(Cl)cc4)nc4sccn34)nn2)cc1.
What is the InChIKey of 4-[[4-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]triazol-1-yl]methyl]benzonitrile?
The InChIKey is FWCFEZXIBQLREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN6S/c22-17-7-5-16(6-8-17)19-20(28-9-10-29-21(28)24-19)18-13-27(26-25-18)12-15-3-1-14(11-23)2-4-15/h1-10,13H,12H2.
What are the key properties of 4-[[4-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]triazol-1-yl]methyl]benzonitrile?
4-[[4-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]triazol-1-yl]methyl]benzonitrile has a molecular weight of 416.90 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]triazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 155255077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).