5-[(R)-(2-chlorophenyl)-(4-ethylpiperazine-1,4-diium-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C19H26ClN5OS+2 — CID 7294264

IUPAC5-[(R)-(2-chlorophenyl)-(4-ethylpiperazine-1,4-diium-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCc1nc2sc([C@@H](c3ccccc3Cl)[NH+]3CC[NH+](CC)CC3)c(O)n2n1
InChIInChI=1S/C19H24ClN5OS/c1-3-15-21-19-25(22-15)18(26)17(27-19)16(13-7-5-6-8-14(13)20)24-11-9-23(4-2)10-12-24/h5-8,16,26H,3-4,9-12H2,1-2H3/p+2/t16-/m1/s1
InChIKeyHHLCRLOFFCOWAD-MRXNPFEDSA-P
MW407.97 g/mol
LogP0.60
Rot. Bonds5

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

5-[(R)-(2-chlorophenyl)-(4-ethylpiperazine-1,4-diium-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 7294264) has the molecular formula C19H26ClN5OS+2 and a molecular weight of 407.97 g/mol. Its IUPAC name is 5-[(R)-(2-chlorophenyl)-(4-ethylpiperazine-1,4-diium-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(R)-(2-chlorophenyl)-(4-ethylpiperazine-1,4-diium-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID7294264
Molecular FormulaC19H26ClN5OS+2
Molecular Weight407.97 g/mol
Exact Mass407.15
IUPAC Name5-[(R)-(2-chlorophenyl)-(4-ethylpiperazine-1,4-diium-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCc1nc2sc([C@@H](c3ccccc3Cl)[NH+]3CC[NH+](CC)CC3)c(O)n2n1
InChIInChI=1S/C19H24ClN5OS/c1-3-15-21-19-25(22-15)18(26)17(27-19)16(13-7-5-6-8-14(13)20)24-11-9-23(4-2)10-12-24/h5-8,16,26H,3-4,9-12H2,1-2H3/p+2/t16-/m1/s1
InChIKeyHHLCRLOFFCOWAD-MRXNPFEDSA-P
XLogP0.60
TPSA59.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.97
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(S)-(2-chlorophenyl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294514
5-[(R)-(2-chlorophenyl)-(4-methylpiperidin-1-ium-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293721
5-[(S)-(3-chlorophenyl)-(4-ethylpiperazine-1,4-diium-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294270
2-ethyl-5-[(R)-(2-fluorophenyl)-piperidin-1-ium-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293569
2-ethyl-5-[(S)-(4-methylpiperazine-1,4-diium-1-yl)-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294185
2-ethyl-5-[(R)-phenyl(pyrrolidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293457
2-ethyl-5-[(S)-(4-ethylphenyl)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294368
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
5-[(2-chlorophenyl)-(3,5-dimethylpiperidin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16810553
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-[(R)-(4-chlorophenyl)-morpholin-4-ium-4-ylmethyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294055
5-[(S)-(2-chlorophenyl)-[(3R)-3-methylpiperidin-1-yl]methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 27280232

Frequently Asked Questions

What is the IUPAC name of 5-[(R)-(2-chlorophenyl)-(4-ethylpiperazine-1,4-diium-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[(R)-(2-chlorophenyl)-(4-ethylpiperazine-1,4-diium-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 7294264) is 5-[(R)-(2-chlorophenyl)-(4-ethylpiperazine-1,4-diium-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[(R)-(2-chlorophenyl)-(4-ethylpiperazine-1,4-diium-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[(R)-(2-chlorophenyl)-(4-ethylpiperazine-1,4-diium-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is CCc1nc2sc([C@@H](c3ccccc3Cl)[NH+]3CC[NH+](CC)CC3)c(O)n2n1.
What is the InChIKey of 5-[(R)-(2-chlorophenyl)-(4-ethylpiperazine-1,4-diium-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is HHLCRLOFFCOWAD-MRXNPFEDSA-P. The full InChI is InChI=1S/C19H24ClN5OS/c1-3-15-21-19-25(22-15)18(26)17(27-19)16(13-7-5-6-8-14(13)20)24-11-9-23(4-2)10-12-24/h5-8,16,26H,3-4,9-12H2,1-2H3/p+2/t16-/m1/s1.
What are the key properties of 5-[(R)-(2-chlorophenyl)-(4-ethylpiperazine-1,4-diium-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(R)-(2-chlorophenyl)-(4-ethylpiperazine-1,4-diium-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 407.97 g/mol, XLogP of 0.60, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(R)-(2-chlorophenyl)-(4-ethylpiperazine-1,4-diium-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 7294264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).