5-[(3,4-dichlorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C18H21Cl2N5OS — CID 18576170

IUPAC5-[(3,4-dichlorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCc1nc2sc(C(c3ccc(Cl)c(Cl)c3)N3CCN(C)CC3)c(O)n2n1
InChIInChI=1S/C18H21Cl2N5OS/c1-3-14-21-18-25(22-14)17(26)16(27-18)15(24-8-6-23(2)7-9-24)11-4-5-12(19)13(20)10-11/h4-5,10,15,26H,3,6-9H2,1-2H3
InChIKeyKNSWAFAFYBIXOM-UHFFFAOYSA-N
MW426.37 g/mol
LogP3.70
Rot. Bonds4

About 5-[(3,4-dichlorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[(3,4-dichlorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 18576170) has the molecular formula C18H21Cl2N5OS and a molecular weight of 426.37 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID18576170
Molecular FormulaC18H21Cl2N5OS
Molecular Weight426.37 g/mol
Exact Mass425.08
IUPAC Name5-[(3,4-dichlorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCc1nc2sc(C(c3ccc(Cl)c(Cl)c3)N3CCN(C)CC3)c(O)n2n1
InChIInChI=1S/C18H21Cl2N5OS/c1-3-14-21-18-25(22-14)17(26)16(27-18)15(24-8-6-23(2)7-9-24)11-4-5-12(19)13(20)10-11/h4-5,10,15,26H,3,6-9H2,1-2H3
InChIKeyKNSWAFAFYBIXOM-UHFFFAOYSA-N
XLogP3.70
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.37
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-ethyl-5-[(S)-(4-methylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294230
2-ethyl-5-[(S)-(4-ethylphenyl)-(4-methylpiperazin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294224
5-[(2,4-dichlorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 18576169
1-[4-[(S)-(4-chlorophenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 7294463
2-ethyl-5-[(R)-furan-2-yl-(4-methylpiperazin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294256
5-[(3,4-difluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16822855
1-[4-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone
CID 7294489
5-[(4-chlorophenyl)-(4-phenylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 18576198
5-[(2-chlorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16810581
5-[(4-chlorophenyl)-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 18576267
5-[(3,4-dichlorophenyl)-pyrrolidin-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16807641
5-[(R)-(2-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294265

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[(3,4-dichlorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 18576170) is 5-[(3,4-dichlorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[(3,4-dichlorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[(3,4-dichlorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is CCc1nc2sc(C(c3ccc(Cl)c(Cl)c3)N3CCN(C)CC3)c(O)n2n1.
What is the InChIKey of 5-[(3,4-dichlorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is KNSWAFAFYBIXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N5OS/c1-3-14-21-18-25(22-14)17(26)16(27-18)15(24-8-6-23(2)7-9-24)11-4-5-12(19)13(20)10-11/h4-5,10,15,26H,3,6-9H2,1-2H3.
What are the key properties of 5-[(3,4-dichlorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(3,4-dichlorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 426.37 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dichlorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 18576170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).