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

C17H14N6O2S — CID 122522755

IUPACN-(1H-indazol-5-yl)-5-[1-(3-nitrophenyl)ethyl]-1,3,4-thiadiazol-2-amine
SMILESCC(c1cccc([N+](=O)[O-])c1)c1nnc(Nc2ccc3[nH]ncc3c2)s1
InChIInChI=1S/C17H14N6O2S/c1-10(11-3-2-4-14(8-11)23(24)25)16-21-22-17(26-16)19-13-5-6-15-12(7-13)9-18-20-15/h2-10H,1H3,(H,18,20)(H,19,22)
InChIKeyAYEVYIDEPZIMBM-UHFFFAOYSA-N
MW366.41 g/mol
LogP4.22
Rot. Bonds5

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

N-(1H-indazol-5-yl)-5-[1-(3-nitrophenyl)ethyl]-1,3,4-thiadiazol-2-amine (PubChem CID 122522755) has the molecular formula C17H14N6O2S and a molecular weight of 366.41 g/mol. Its IUPAC name is N-(1H-indazol-5-yl)-5-[1-(3-nitrophenyl)ethyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(1H-indazol-5-yl)-5-[1-(3-nitrophenyl)ethyl]-1,3,4-thiadiazol-2-amine
PubChem CID122522755
Molecular FormulaC17H14N6O2S
Molecular Weight366.41 g/mol
Exact Mass366.09
IUPAC NameN-(1H-indazol-5-yl)-5-[1-(3-nitrophenyl)ethyl]-1,3,4-thiadiazol-2-amine
SMILESCC(c1cccc([N+](=O)[O-])c1)c1nnc(Nc2ccc3[nH]ncc3c2)s1
InChIInChI=1S/C17H14N6O2S/c1-10(11-3-2-4-14(8-11)23(24)25)16-21-22-17(26-16)19-13-5-6-15-12(7-13)9-18-20-15/h2-10H,1H3,(H,18,20)(H,19,22)
InChIKeyAYEVYIDEPZIMBM-UHFFFAOYSA-N
XLogP4.22
TPSA109.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 54.22
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'}

Analyze N-(1H-indazol-5-yl)-5-[1-(3-nitrophenyl)ethyl]-1,3,4-thiadiazol-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 N-(1H-indazol-5-yl)-5-[1-(3-nitrophenyl)ethyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(1H-indazol-5-yl)-5-[1-(3-nitrophenyl)ethyl]-1,3,4-thiadiazol-2-amine (CID 122522755) is N-(1H-indazol-5-yl)-5-[1-(3-nitrophenyl)ethyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(1H-indazol-5-yl)-5-[1-(3-nitrophenyl)ethyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(1H-indazol-5-yl)-5-[1-(3-nitrophenyl)ethyl]-1,3,4-thiadiazol-2-amine is CC(c1cccc([N+](=O)[O-])c1)c1nnc(Nc2ccc3[nH]ncc3c2)s1.
What is the InChIKey of N-(1H-indazol-5-yl)-5-[1-(3-nitrophenyl)ethyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is AYEVYIDEPZIMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O2S/c1-10(11-3-2-4-14(8-11)23(24)25)16-21-22-17(26-16)19-13-5-6-15-12(7-13)9-18-20-15/h2-10H,1H3,(H,18,20)(H,19,22).
What are the key properties of N-(1H-indazol-5-yl)-5-[1-(3-nitrophenyl)ethyl]-1,3,4-thiadiazol-2-amine?
N-(1H-indazol-5-yl)-5-[1-(3-nitrophenyl)ethyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 366.41 g/mol, XLogP of 4.22, 5 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-[1-(3-nitrophenyl)ethyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 122522755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).