5-[(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C23H24ClN5OS — CID 4618244

IUPAC5-[(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCc1nc2sc(C(c3ccc(Cl)cc3)N3CCN(Cc4ccccc4)CC3)c(O)n2n1
InChIInChI=1S/C23H24ClN5OS/c1-16-25-23-29(26-16)22(30)21(31-23)20(18-7-9-19(24)10-8-18)28-13-11-27(12-14-28)15-17-5-3-2-4-6-17/h2-10,20,30H,11-15H2,1H3
InChIKeyUTKVITNSCULJLO-UHFFFAOYSA-N
MW454.00 g/mol
LogP4.37
Rot. Bonds5

About 5-[(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 4618244) has the molecular formula C23H24ClN5OS and a molecular weight of 454.00 g/mol. Its IUPAC name is 5-[(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID4618244
Molecular FormulaC23H24ClN5OS
Molecular Weight454.00 g/mol
Exact Mass453.14
IUPAC Name5-[(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCc1nc2sc(C(c3ccc(Cl)cc3)N3CCN(Cc4ccccc4)CC3)c(O)n2n1
InChIInChI=1S/C23H24ClN5OS/c1-16-25-23-29(26-16)22(30)21(31-23)20(18-7-9-19(24)10-8-18)28-13-11-27(12-14-28)15-17-5-3-2-4-6-17/h2-10,20,30H,11-15H2,1H3
InChIKeyUTKVITNSCULJLO-UHFFFAOYSA-N
XLogP4.37
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.00
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(S)-(4-benzylpiperazin-1-yl)-(4-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30675299
5-[(R)-(4-benzhydrylpiperazin-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30675291
5-[(4-ethylpiperazin-1-yl)-(4-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 4612090
5-[(4-benzylpiperazin-1-yl)-(4-fluorophenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16810590
5-[(S)-(4-benzylpiperazin-1-yl)-(4-ethoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30677571
5-[(4-benzylpiperazin-1-yl)-(3,4-difluorophenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 18576261
5-[(S)-[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7104822
2-methyl-5-[(S)-(4-phenylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30880520
5-[azepan-1-yl(phenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 91632958
5-[(S)-(4-benzylpiperazin-1-yl)-(4-methylphenyl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30634170
2-methyl-5-[(S)-(4-methylphenyl)-(4-phenylpiperazin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7080988
ethyl 1-[(4-chlorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxylate
CID 4114098

Frequently Asked Questions

What is the IUPAC name of 5-[(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 4618244) is 5-[(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is Cc1nc2sc(C(c3ccc(Cl)cc3)N3CCN(Cc4ccccc4)CC3)c(O)n2n1.
What is the InChIKey of 5-[(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is UTKVITNSCULJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5OS/c1-16-25-23-29(26-16)22(30)21(31-23)20(18-7-9-19(24)10-8-18)28-13-11-27(12-14-28)15-17-5-3-2-4-6-17/h2-10,20,30H,11-15H2,1H3.
What are the key properties of 5-[(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 454.00 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 4618244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).