6-methoxy-N-[3-(4-nitrophenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-1,3-benzothiazol-2-amine

C21H15N7O3S — CID 71597753

IUPAC6-methoxy-N-[3-(4-nitrophenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-1,3-benzothiazol-2-amine
SMILESCOc1ccc2nc(Nn3c(-c4ccc([N+](=O)[O-])cc4)nnc3-c3cccnc3)sc2c1
InChIInChI=1S/C21H15N7O3S/c1-31-16-8-9-17-18(11-16)32-21(23-17)26-27-19(13-4-6-15(7-5-13)28(29)30)24-25-20(27)14-3-2-10-22-12-14/h2-12H,1H3,(H,23,26)
InChIKeyUOYXXTMUNWEIAA-UHFFFAOYSA-N
MW445.46 g/mol
LogP4.41
Rot. Bonds6

About 6-methoxy-N-[3-(4-nitrophenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-1,3-benzothiazol-2-amine

6-methoxy-N-[3-(4-nitrophenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-1,3-benzothiazol-2-amine (PubChem CID 71597753) has the molecular formula C21H15N7O3S and a molecular weight of 445.46 g/mol. Its IUPAC name is 6-methoxy-N-[3-(4-nitrophenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-methoxy-N-[3-(4-nitrophenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-1,3-benzothiazol-2-amine
PubChem CID71597753
Molecular FormulaC21H15N7O3S
Molecular Weight445.46 g/mol
Exact Mass445.10
IUPAC Name6-methoxy-N-[3-(4-nitrophenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-1,3-benzothiazol-2-amine
SMILESCOc1ccc2nc(Nn3c(-c4ccc([N+](=O)[O-])cc4)nnc3-c3cccnc3)sc2c1
InChIInChI=1S/C21H15N7O3S/c1-31-16-8-9-17-18(11-16)32-21(23-17)26-27-19(13-4-6-15(7-5-13)28(29)30)24-25-20(27)14-3-2-10-22-12-14/h2-12H,1H3,(H,23,26)
InChIKeyUOYXXTMUNWEIAA-UHFFFAOYSA-N
XLogP4.41
TPSA120.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-methoxy-N-[3-(4-nitrophenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-1,3-benzothiazol-2-amine 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 6-methoxy-N-[3-(4-nitrophenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-methoxy-N-[3-(4-nitrophenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-1,3-benzothiazol-2-amine (CID 71597753) is 6-methoxy-N-[3-(4-nitrophenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-methoxy-N-[3-(4-nitrophenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-methoxy-N-[3-(4-nitrophenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-1,3-benzothiazol-2-amine is COc1ccc2nc(Nn3c(-c4ccc([N+](=O)[O-])cc4)nnc3-c3cccnc3)sc2c1.
What is the InChIKey of 6-methoxy-N-[3-(4-nitrophenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-1,3-benzothiazol-2-amine?
The InChIKey is UOYXXTMUNWEIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N7O3S/c1-31-16-8-9-17-18(11-16)32-21(23-17)26-27-19(13-4-6-15(7-5-13)28(29)30)24-25-20(27)14-3-2-10-22-12-14/h2-12H,1H3,(H,23,26).
What are the key properties of 6-methoxy-N-[3-(4-nitrophenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-1,3-benzothiazol-2-amine?
6-methoxy-N-[3-(4-nitrophenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-1,3-benzothiazol-2-amine has a molecular weight of 445.46 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-N-[3-(4-nitrophenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 71597753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).