3-[4-[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-1,2-benzothiazole

C21H20ClN5S — CID 11965564

IUPAC3-[4-[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-1,2-benzothiazole
SMILESCc1nnc(C2CCN(c3nsc4ccccc34)CC2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClN5S/c1-14-23-24-20(27(14)17-8-6-16(22)7-9-17)15-10-12-26(13-11-15)21-18-4-2-3-5-19(18)28-25-21/h2-9,15H,10-13H2,1H3
InChIKeyDTSFMMZRVPIGCN-UHFFFAOYSA-N
MW409.95 g/mol
LogP5.22
Rot. Bonds3

About 3-[4-[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-1,2-benzothiazole

3-[4-[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-1,2-benzothiazole (PubChem CID 11965564) has the molecular formula C21H20ClN5S and a molecular weight of 409.95 g/mol. Its IUPAC name is 3-[4-[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-1,2-benzothiazole.

Molecular Properties

Compound Name3-[4-[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-1,2-benzothiazole
PubChem CID11965564
Molecular FormulaC21H20ClN5S
Molecular Weight409.95 g/mol
Exact Mass409.11
IUPAC Name3-[4-[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-1,2-benzothiazole
SMILESCc1nnc(C2CCN(c3nsc4ccccc34)CC2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClN5S/c1-14-23-24-20(27(14)17-8-6-16(22)7-9-17)15-10-12-26(13-11-15)21-18-4-2-3-5-19(18)28-25-21/h2-9,15H,10-13H2,1H3
InChIKeyDTSFMMZRVPIGCN-UHFFFAOYSA-N
XLogP5.22
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.95
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-1,2-benzothiazole?
The IUPAC name of 3-[4-[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-1,2-benzothiazole (CID 11965564) is 3-[4-[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-1,2-benzothiazole.
What is the SMILES notation for 3-[4-[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-1,2-benzothiazole?
The canonical SMILES for 3-[4-[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-1,2-benzothiazole is Cc1nnc(C2CCN(c3nsc4ccccc34)CC2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[4-[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-1,2-benzothiazole?
The InChIKey is DTSFMMZRVPIGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5S/c1-14-23-24-20(27(14)17-8-6-16(22)7-9-17)15-10-12-26(13-11-15)21-18-4-2-3-5-19(18)28-25-21/h2-9,15H,10-13H2,1H3.
What are the key properties of 3-[4-[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-1,2-benzothiazole?
3-[4-[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-1,2-benzothiazole has a molecular weight of 409.95 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-1,2-benzothiazole is sourced from PubChem (CID 11965564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).