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

C23H24N6O3S — CID 4283585

IUPAC5-[(4-benzylpiperazin-1-yl)-(4-nitrophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCc1nc2sc(C(c3ccc([N+](=O)[O-])cc3)N3CCN(Cc4ccccc4)CC3)c(O)n2n1
InChIInChI=1S/C23H24N6O3S/c1-16-24-23-28(25-16)22(30)21(33-23)20(18-7-9-19(10-8-18)29(31)32)27-13-11-26(12-14-27)15-17-5-3-2-4-6-17/h2-10,20,30H,11-15H2,1H3
InChIKeyKNKQNKKYWVOJGT-UHFFFAOYSA-N
MW464.55 g/mol
LogP3.62
Rot. Bonds6

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

5-[(4-benzylpiperazin-1-yl)-(4-nitrophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 4283585) has the molecular formula C23H24N6O3S and a molecular weight of 464.55 g/mol. Its IUPAC name is 5-[(4-benzylpiperazin-1-yl)-(4-nitrophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(4-benzylpiperazin-1-yl)-(4-nitrophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID4283585
Molecular FormulaC23H24N6O3S
Molecular Weight464.55 g/mol
Exact Mass464.16
IUPAC Name5-[(4-benzylpiperazin-1-yl)-(4-nitrophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCc1nc2sc(C(c3ccc([N+](=O)[O-])cc3)N3CCN(Cc4ccccc4)CC3)c(O)n2n1
InChIInChI=1S/C23H24N6O3S/c1-16-24-23-28(25-16)22(30)21(33-23)20(18-7-9-19(10-8-18)29(31)32)27-13-11-26(12-14-27)15-17-5-3-2-4-6-17/h2-10,20,30H,11-15H2,1H3
InChIKeyKNKQNKKYWVOJGT-UHFFFAOYSA-N
XLogP3.62
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
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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Frequently Asked Questions

What is the IUPAC name of 5-[(4-benzylpiperazin-1-yl)-(4-nitrophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[(4-benzylpiperazin-1-yl)-(4-nitrophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 4283585) is 5-[(4-benzylpiperazin-1-yl)-(4-nitrophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[(4-benzylpiperazin-1-yl)-(4-nitrophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[(4-benzylpiperazin-1-yl)-(4-nitrophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is Cc1nc2sc(C(c3ccc([N+](=O)[O-])cc3)N3CCN(Cc4ccccc4)CC3)c(O)n2n1.
What is the InChIKey of 5-[(4-benzylpiperazin-1-yl)-(4-nitrophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is KNKQNKKYWVOJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3S/c1-16-24-23-28(25-16)22(30)21(33-23)20(18-7-9-19(10-8-18)29(31)32)27-13-11-26(12-14-27)15-17-5-3-2-4-6-17/h2-10,20,30H,11-15H2,1H3.
What are the key properties of 5-[(4-benzylpiperazin-1-yl)-(4-nitrophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(4-benzylpiperazin-1-yl)-(4-nitrophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 464.55 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-benzylpiperazin-1-yl)-(4-nitrophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 4283585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).