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

C22H22ClN5OS — CID 2148972

IUPAC5-[(R)-[4-(3-chlorophenyl)piperazin-1-yl]-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCc1ccc([C@H](c2sc3ncnn3c2O)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C22H22ClN5OS/c1-15-5-7-16(8-6-15)19(20-21(29)28-22(30-20)24-14-25-28)27-11-9-26(10-12-27)18-4-2-3-17(23)13-18/h2-8,13-14,19,29H,9-12H2,1H3/t19-/m1/s1
InChIKeyBYEJSMRLTRQUJD-LJQANCHMSA-N
MW439.97 g/mol
LogP4.37
Rot. Bonds4

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

5-[(R)-[4-(3-chlorophenyl)piperazin-1-yl]-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 2148972) has the molecular formula C22H22ClN5OS and a molecular weight of 439.97 g/mol. Its IUPAC name is 5-[(R)-[4-(3-chlorophenyl)piperazin-1-yl]-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(R)-[4-(3-chlorophenyl)piperazin-1-yl]-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID2148972
Molecular FormulaC22H22ClN5OS
Molecular Weight439.97 g/mol
Exact Mass439.12
IUPAC Name5-[(R)-[4-(3-chlorophenyl)piperazin-1-yl]-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCc1ccc([C@H](c2sc3ncnn3c2O)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C22H22ClN5OS/c1-15-5-7-16(8-6-15)19(20-21(29)28-22(30-20)24-14-25-28)27-11-9-26(10-12-27)18-4-2-3-17(23)13-18/h2-8,13-14,19,29H,9-12H2,1H3/t19-/m1/s1
InChIKeyBYEJSMRLTRQUJD-LJQANCHMSA-N
XLogP4.37
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.97
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(R)-[4-(3-chlorophenyl)piperazin-1-yl]-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[(R)-[4-(3-chlorophenyl)piperazin-1-yl]-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 2148972) is 5-[(R)-[4-(3-chlorophenyl)piperazin-1-yl]-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[(R)-[4-(3-chlorophenyl)piperazin-1-yl]-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[(R)-[4-(3-chlorophenyl)piperazin-1-yl]-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is Cc1ccc([C@H](c2sc3ncnn3c2O)N2CCN(c3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of 5-[(R)-[4-(3-chlorophenyl)piperazin-1-yl]-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is BYEJSMRLTRQUJD-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22ClN5OS/c1-15-5-7-16(8-6-15)19(20-21(29)28-22(30-20)24-14-25-28)27-11-9-26(10-12-27)18-4-2-3-17(23)13-18/h2-8,13-14,19,29H,9-12H2,1H3/t19-/m1/s1.
What are the key properties of 5-[(R)-[4-(3-chlorophenyl)piperazin-1-yl]-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(R)-[4-(3-chlorophenyl)piperazin-1-yl]-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 439.97 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(R)-[4-(3-chlorophenyl)piperazin-1-yl]-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 2148972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).