2-methyl-5-[(R)-(4-nitrophenyl)-(4-phenylpiperazin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C22H22N6O3S — CID 30880841

IUPAC2-methyl-5-[(R)-(4-nitrophenyl)-(4-phenylpiperazin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCc1nc2sc([C@@H](c3ccc([N+](=O)[O-])cc3)N3CCN(c4ccccc4)CC3)c(O)n2n1
InChIInChI=1S/C22H22N6O3S/c1-15-23-22-27(24-15)21(29)20(32-22)19(16-7-9-18(10-8-16)28(30)31)26-13-11-25(12-14-26)17-5-3-2-4-6-17/h2-10,19,29H,11-14H2,1H3/t19-/m1/s1
InChIKeyUNZZDEWXHALRJA-LJQANCHMSA-N
MW450.52 g/mol
LogP3.62
Rot. Bonds5

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

2-methyl-5-[(R)-(4-nitrophenyl)-(4-phenylpiperazin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 30880841) has the molecular formula C22H22N6O3S and a molecular weight of 450.52 g/mol. Its IUPAC name is 2-methyl-5-[(R)-(4-nitrophenyl)-(4-phenylpiperazin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name2-methyl-5-[(R)-(4-nitrophenyl)-(4-phenylpiperazin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID30880841
Molecular FormulaC22H22N6O3S
Molecular Weight450.52 g/mol
Exact Mass450.15
IUPAC Name2-methyl-5-[(R)-(4-nitrophenyl)-(4-phenylpiperazin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCc1nc2sc([C@@H](c3ccc([N+](=O)[O-])cc3)N3CCN(c4ccccc4)CC3)c(O)n2n1
InChIInChI=1S/C22H22N6O3S/c1-15-23-22-27(24-15)21(29)20(32-22)19(16-7-9-18(10-8-16)28(30)31)26-13-11-25(12-14-26)17-5-3-2-4-6-17/h2-10,19,29H,11-14H2,1H3/t19-/m1/s1
InChIKeyUNZZDEWXHALRJA-LJQANCHMSA-N
XLogP3.62
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-[(4-methylpiperazin-1-yl)-(4-nitrophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 4318582
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
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
1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 3341718
5-[(4-ethoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16807745
5-[[4-(4-fluorophenyl)piperazin-1-yl]-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 4065895
5-[(R)-(4-benzhydrylpiperazin-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30675291
5-[(S)-(2-chlorophenyl)-(4-phenylpiperazin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30483383
5-[(R)-(3-methoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30881024
2-methyl-5-[(3-nitrophenyl)-piperidin-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 10474492
5-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-(4-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30880626
5-[(S)-(4-fluorophenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30880788

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(R)-(4-nitrophenyl)-(4-phenylpiperazin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 2-methyl-5-[(R)-(4-nitrophenyl)-(4-phenylpiperazin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 30880841) is 2-methyl-5-[(R)-(4-nitrophenyl)-(4-phenylpiperazin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 2-methyl-5-[(R)-(4-nitrophenyl)-(4-phenylpiperazin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 2-methyl-5-[(R)-(4-nitrophenyl)-(4-phenylpiperazin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is Cc1nc2sc([C@@H](c3ccc([N+](=O)[O-])cc3)N3CCN(c4ccccc4)CC3)c(O)n2n1.
What is the InChIKey of 2-methyl-5-[(R)-(4-nitrophenyl)-(4-phenylpiperazin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is UNZZDEWXHALRJA-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22N6O3S/c1-15-23-22-27(24-15)21(29)20(32-22)19(16-7-9-18(10-8-16)28(30)31)26-13-11-25(12-14-26)17-5-3-2-4-6-17/h2-10,19,29H,11-14H2,1H3/t19-/m1/s1.
What are the key properties of 2-methyl-5-[(R)-(4-nitrophenyl)-(4-phenylpiperazin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
2-methyl-5-[(R)-(4-nitrophenyl)-(4-phenylpiperazin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 450.52 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(R)-(4-nitrophenyl)-(4-phenylpiperazin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 30880841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).