5-[(R)-(4-chlorophenyl)-pyrrolidin-1-ylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C19H17ClN4O2S — CID 7286552

IUPAC5-[(R)-(4-chlorophenyl)-pyrrolidin-1-ylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESOc1c([C@@H](c2ccc(Cl)cc2)N2CCCC2)sc2nc(-c3ccco3)nn12
InChIInChI=1S/C19H17ClN4O2S/c20-13-7-5-12(6-8-13)15(23-9-1-2-10-23)16-18(25)24-19(27-16)21-17(22-24)14-4-3-11-26-14/h3-8,11,15,25H,1-2,9-10H2/t15-/m1/s1
InChIKeyOEPXBZLJLKNZOU-OAHLLOKOSA-N
MW400.89 g/mol
LogP4.59
Rot. Bonds4

About 5-[(R)-(4-chlorophenyl)-pyrrolidin-1-ylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[(R)-(4-chlorophenyl)-pyrrolidin-1-ylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 7286552) has the molecular formula C19H17ClN4O2S and a molecular weight of 400.89 g/mol. Its IUPAC name is 5-[(R)-(4-chlorophenyl)-pyrrolidin-1-ylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(R)-(4-chlorophenyl)-pyrrolidin-1-ylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID7286552
Molecular FormulaC19H17ClN4O2S
Molecular Weight400.89 g/mol
Exact Mass400.08
IUPAC Name5-[(R)-(4-chlorophenyl)-pyrrolidin-1-ylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESOc1c([C@@H](c2ccc(Cl)cc2)N2CCCC2)sc2nc(-c3ccco3)nn12
InChIInChI=1S/C19H17ClN4O2S/c20-13-7-5-12(6-8-13)15(23-9-1-2-10-23)16-18(25)24-19(27-16)21-17(22-24)14-4-3-11-26-14/h3-8,11,15,25H,1-2,9-10H2/t15-/m1/s1
InChIKeyOEPXBZLJLKNZOU-OAHLLOKOSA-N
XLogP4.59
TPSA66.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(S)-(4-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30634095
methyl 1-[(S)-(4-chlorophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperidine-4-carboxylate
CID 30674358
5-[(4-chlorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16810273
5-[(R)-(2-chlorophenyl)-piperidin-1-ylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7286542
5-[(R)-(3-chlorophenyl)-morpholin-4-ylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7286550
5-[(S)-[4-(3-chlorophenyl)piperazin-1-yl]-(4-methylphenyl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30675022
1-[4-[[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-phenylmethyl]piperazin-1-yl]ethanone
CID 16810233
2-(furan-2-yl)-5-[(R)-(4-methylphenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7286644
methyl 1-[(R)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-(4-methoxyphenyl)methyl]piperidine-4-carboxylate
CID 51640246
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
methyl 1-[[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-(4-methylphenyl)methyl]piperidine-4-carboxylate
CID 18574973
furan-2-yl-[4-[(S)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-phenylmethyl]piperazin-1-yl]methanone
CID 30674230

Frequently Asked Questions

What is the IUPAC name of 5-[(R)-(4-chlorophenyl)-pyrrolidin-1-ylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[(R)-(4-chlorophenyl)-pyrrolidin-1-ylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 7286552) is 5-[(R)-(4-chlorophenyl)-pyrrolidin-1-ylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[(R)-(4-chlorophenyl)-pyrrolidin-1-ylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[(R)-(4-chlorophenyl)-pyrrolidin-1-ylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is Oc1c([C@@H](c2ccc(Cl)cc2)N2CCCC2)sc2nc(-c3ccco3)nn12.
What is the InChIKey of 5-[(R)-(4-chlorophenyl)-pyrrolidin-1-ylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is OEPXBZLJLKNZOU-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H17ClN4O2S/c20-13-7-5-12(6-8-13)15(23-9-1-2-10-23)16-18(25)24-19(27-16)21-17(22-24)14-4-3-11-26-14/h3-8,11,15,25H,1-2,9-10H2/t15-/m1/s1.
What are the key properties of 5-[(R)-(4-chlorophenyl)-pyrrolidin-1-ylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(R)-(4-chlorophenyl)-pyrrolidin-1-ylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 400.89 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(R)-(4-chlorophenyl)-pyrrolidin-1-ylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 7286552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).