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

C20H16ClF3N6S — CID 11965561

IUPAC3-[4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]piperazin-1-yl]-1,2-benzothiazole
SMILESFC(F)(F)c1nnc(N2CCN(c3nsc4ccccc34)CC2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C20H16ClF3N6S/c21-13-5-7-14(8-6-13)30-18(20(22,23)24)25-26-19(30)29-11-9-28(10-12-29)17-15-3-1-2-4-16(15)31-27-17/h1-8H,9-12H2
InChIKeyNQBHACBPIMZMRP-UHFFFAOYSA-N
MW464.90 g/mol
LogP4.88
Rot. Bonds3

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

3-[4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]piperazin-1-yl]-1,2-benzothiazole (PubChem CID 11965561) has the molecular formula C20H16ClF3N6S and a molecular weight of 464.90 g/mol. Its IUPAC name is 3-[4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]piperazin-1-yl]-1,2-benzothiazole.

Molecular Properties

Compound Name3-[4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]piperazin-1-yl]-1,2-benzothiazole
PubChem CID11965561
Molecular FormulaC20H16ClF3N6S
Molecular Weight464.90 g/mol
Exact Mass464.08
IUPAC Name3-[4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]piperazin-1-yl]-1,2-benzothiazole
SMILESFC(F)(F)c1nnc(N2CCN(c3nsc4ccccc34)CC2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C20H16ClF3N6S/c21-13-5-7-14(8-6-13)30-18(20(22,23)24)25-26-19(30)29-11-9-28(10-12-29)17-15-3-1-2-4-16(15)31-27-17/h1-8H,9-12H2
InChIKeyNQBHACBPIMZMRP-UHFFFAOYSA-N
XLogP4.88
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.90
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]piperazin-1-yl]-1,2-benzothiazole?
The IUPAC name of 3-[4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]piperazin-1-yl]-1,2-benzothiazole (CID 11965561) is 3-[4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]piperazin-1-yl]-1,2-benzothiazole.
What is the SMILES notation for 3-[4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]piperazin-1-yl]-1,2-benzothiazole?
The canonical SMILES for 3-[4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]piperazin-1-yl]-1,2-benzothiazole is FC(F)(F)c1nnc(N2CCN(c3nsc4ccccc34)CC2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]piperazin-1-yl]-1,2-benzothiazole?
The InChIKey is NQBHACBPIMZMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N6S/c21-13-5-7-14(8-6-13)30-18(20(22,23)24)25-26-19(30)29-11-9-28(10-12-29)17-15-3-1-2-4-16(15)31-27-17/h1-8H,9-12H2.
What are the key properties of 3-[4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]piperazin-1-yl]-1,2-benzothiazole?
3-[4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]piperazin-1-yl]-1,2-benzothiazole has a molecular weight of 464.90 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]piperazin-1-yl]-1,2-benzothiazole is sourced from PubChem (CID 11965561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).