3-[4-[4-(4-chlorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]piperazin-1-yl]-1,2-benzothiazole

C21H21ClN6OS — CID 59774582

IUPAC3-[4-[4-(4-chlorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]piperazin-1-yl]-1,2-benzothiazole
SMILESCOCc1nnc(N2CCN(c3nsc4ccccc34)CC2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN6OS/c1-29-14-19-23-24-21(28(19)16-8-6-15(22)7-9-16)27-12-10-26(11-13-27)20-17-4-2-3-5-18(17)30-25-20/h2-9H,10-14H2,1H3
InChIKeySLLJHCDWXQURQY-UHFFFAOYSA-N
MW440.96 g/mol
LogP4.00
Rot. Bonds5

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

3-[4-[4-(4-chlorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]piperazin-1-yl]-1,2-benzothiazole (PubChem CID 59774582) has the molecular formula C21H21ClN6OS and a molecular weight of 440.96 g/mol. Its IUPAC name is 3-[4-[4-(4-chlorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]piperazin-1-yl]-1,2-benzothiazole.

Molecular Properties

Compound Name3-[4-[4-(4-chlorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]piperazin-1-yl]-1,2-benzothiazole
PubChem CID59774582
Molecular FormulaC21H21ClN6OS
Molecular Weight440.96 g/mol
Exact Mass440.12
IUPAC Name3-[4-[4-(4-chlorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]piperazin-1-yl]-1,2-benzothiazole
SMILESCOCc1nnc(N2CCN(c3nsc4ccccc34)CC2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN6OS/c1-29-14-19-23-24-21(28(19)16-8-6-15(22)7-9-16)27-12-10-26(11-13-27)20-17-4-2-3-5-18(17)30-25-20/h2-9H,10-14H2,1H3
InChIKeySLLJHCDWXQURQY-UHFFFAOYSA-N
XLogP4.00
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.96
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[4-[4-(4-chlorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]piperazin-1-yl]-1,2-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-chlorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]piperazin-1-yl]-1,2-benzothiazole?
The IUPAC name of 3-[4-[4-(4-chlorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]piperazin-1-yl]-1,2-benzothiazole (CID 59774582) is 3-[4-[4-(4-chlorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]piperazin-1-yl]-1,2-benzothiazole.
What is the SMILES notation for 3-[4-[4-(4-chlorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]piperazin-1-yl]-1,2-benzothiazole?
The canonical SMILES for 3-[4-[4-(4-chlorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]piperazin-1-yl]-1,2-benzothiazole is COCc1nnc(N2CCN(c3nsc4ccccc34)CC2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[4-[4-(4-chlorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]piperazin-1-yl]-1,2-benzothiazole?
The InChIKey is SLLJHCDWXQURQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6OS/c1-29-14-19-23-24-21(28(19)16-8-6-15(22)7-9-16)27-12-10-26(11-13-27)20-17-4-2-3-5-18(17)30-25-20/h2-9H,10-14H2,1H3.
What are the key properties of 3-[4-[4-(4-chlorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]piperazin-1-yl]-1,2-benzothiazole?
3-[4-[4-(4-chlorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]piperazin-1-yl]-1,2-benzothiazole has a molecular weight of 440.96 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-chlorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]piperazin-1-yl]-1,2-benzothiazole is sourced from PubChem (CID 59774582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).