N-(1H-indazol-5-yl)-5-(3-nitrophenyl)-1,3,4-thiadiazol-2-amine

C15H10N6O2S — CID 122522726

IUPACN-(1H-indazol-5-yl)-5-(3-nitrophenyl)-1,3,4-thiadiazol-2-amine
SMILESO=[N+]([O-])c1cccc(-c2nnc(Nc3ccc4[nH]ncc4c3)s2)c1
InChIInChI=1S/C15H10N6O2S/c22-21(23)12-3-1-2-9(7-12)14-19-20-15(24-14)17-11-4-5-13-10(6-11)8-16-18-13/h1-8H,(H,16,18)(H,17,20)
InChIKeyFJQBTEOCMOXTES-UHFFFAOYSA-N
MW338.35 g/mol
LogP3.73
Rot. Bonds4

About N-(1H-indazol-5-yl)-5-(3-nitrophenyl)-1,3,4-thiadiazol-2-amine

N-(1H-indazol-5-yl)-5-(3-nitrophenyl)-1,3,4-thiadiazol-2-amine (PubChem CID 122522726) has the molecular formula C15H10N6O2S and a molecular weight of 338.35 g/mol. Its IUPAC name is N-(1H-indazol-5-yl)-5-(3-nitrophenyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(1H-indazol-5-yl)-5-(3-nitrophenyl)-1,3,4-thiadiazol-2-amine
PubChem CID122522726
Molecular FormulaC15H10N6O2S
Molecular Weight338.35 g/mol
Exact Mass338.06
IUPAC NameN-(1H-indazol-5-yl)-5-(3-nitrophenyl)-1,3,4-thiadiazol-2-amine
SMILESO=[N+]([O-])c1cccc(-c2nnc(Nc3ccc4[nH]ncc4c3)s2)c1
InChIInChI=1S/C15H10N6O2S/c22-21(23)12-3-1-2-9(7-12)14-19-20-15(24-14)17-11-4-5-13-10(6-11)8-16-18-13/h1-8H,(H,16,18)(H,17,20)
InChIKeyFJQBTEOCMOXTES-UHFFFAOYSA-N
XLogP3.73
TPSA109.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-(1H-indazol-5-yl)-5-(3-nitrophenyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(1H-indazol-5-yl)-5-(3-nitrophenyl)-1,3,4-thiadiazol-2-amine (CID 122522726) is N-(1H-indazol-5-yl)-5-(3-nitrophenyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(1H-indazol-5-yl)-5-(3-nitrophenyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(1H-indazol-5-yl)-5-(3-nitrophenyl)-1,3,4-thiadiazol-2-amine is O=[N+]([O-])c1cccc(-c2nnc(Nc3ccc4[nH]ncc4c3)s2)c1.
What is the InChIKey of N-(1H-indazol-5-yl)-5-(3-nitrophenyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is FJQBTEOCMOXTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N6O2S/c22-21(23)12-3-1-2-9(7-12)14-19-20-15(24-14)17-11-4-5-13-10(6-11)8-16-18-13/h1-8H,(H,16,18)(H,17,20).
What are the key properties of N-(1H-indazol-5-yl)-5-(3-nitrophenyl)-1,3,4-thiadiazol-2-amine?
N-(1H-indazol-5-yl)-5-(3-nitrophenyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 338.35 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indazol-5-yl)-5-(3-nitrophenyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 122522726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).