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

C24H25N5O3S — CID 4078364

IUPAC5-[(4-benzylpiperidin-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)N3CCC(Cc4ccccc4)CC3)c(O)n2n1
InChIInChI=1S/C24H25N5O3S/c1-16-25-24-28(26-16)23(30)22(33-24)21(19-7-9-20(10-8-19)29(31)32)27-13-11-18(12-14-27)15-17-5-3-2-4-6-17/h2-10,18,21,30H,11-15H2,1H3
InChIKeyVRBZLRBNMFATBI-UHFFFAOYSA-N
MW463.56 g/mol
LogP4.76
Rot. Bonds6

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

5-[(4-benzylpiperidin-1-yl)-(4-nitrophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 4078364) has the molecular formula C24H25N5O3S and a molecular weight of 463.56 g/mol. Its IUPAC name is 5-[(4-benzylpiperidin-1-yl)-(4-nitrophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(4-benzylpiperidin-1-yl)-(4-nitrophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID4078364
Molecular FormulaC24H25N5O3S
Molecular Weight463.56 g/mol
Exact Mass463.17
IUPAC Name5-[(4-benzylpiperidin-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)N3CCC(Cc4ccccc4)CC3)c(O)n2n1
InChIInChI=1S/C24H25N5O3S/c1-16-25-24-28(26-16)23(30)22(33-24)21(19-7-9-20(10-8-19)29(31)32)27-13-11-18(12-14-27)15-17-5-3-2-4-6-17/h2-10,18,21,30H,11-15H2,1H3
InChIKeyVRBZLRBNMFATBI-UHFFFAOYSA-N
XLogP4.76
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[(4-benzylpiperidin-1-yl)-(4-nitrophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(4-benzylpiperidin-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-benzylpiperidin-1-yl)-(4-nitrophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 4078364) is 5-[(4-benzylpiperidin-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-benzylpiperidin-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-benzylpiperidin-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)N3CCC(Cc4ccccc4)CC3)c(O)n2n1.
What is the InChIKey of 5-[(4-benzylpiperidin-1-yl)-(4-nitrophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is VRBZLRBNMFATBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3S/c1-16-25-24-28(26-16)23(30)22(33-24)21(19-7-9-20(10-8-19)29(31)32)27-13-11-18(12-14-27)15-17-5-3-2-4-6-17/h2-10,18,21,30H,11-15H2,1H3.
What are the key properties of 5-[(4-benzylpiperidin-1-yl)-(4-nitrophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(4-benzylpiperidin-1-yl)-(4-nitrophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 463.56 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-benzylpiperidin-1-yl)-(4-nitrophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 4078364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).