5-[(5-nitroindazol-1-yl)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine

C16H12N6O2S — CID 71654490

IUPAC5-[(5-nitroindazol-1-yl)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine
SMILESO=[N+]([O-])c1ccc2c(cnn2Cc2nnc(Nc3ccccc3)s2)c1
InChIInChI=1S/C16H12N6O2S/c23-22(24)13-6-7-14-11(8-13)9-17-21(14)10-15-19-20-16(25-15)18-12-4-2-1-3-5-12/h1-9H,10H2,(H,18,20)
InChIKeyNSMFKEMGRWLAOK-UHFFFAOYSA-N
MW352.38 g/mol
LogP3.59
Rot. Bonds5

About 5-[(5-nitroindazol-1-yl)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine

5-[(5-nitroindazol-1-yl)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine (PubChem CID 71654490) has the molecular formula C16H12N6O2S and a molecular weight of 352.38 g/mol. Its IUPAC name is 5-[(5-nitroindazol-1-yl)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(5-nitroindazol-1-yl)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine
PubChem CID71654490
Molecular FormulaC16H12N6O2S
Molecular Weight352.38 g/mol
Exact Mass352.07
IUPAC Name5-[(5-nitroindazol-1-yl)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine
SMILESO=[N+]([O-])c1ccc2c(cnn2Cc2nnc(Nc3ccccc3)s2)c1
InChIInChI=1S/C16H12N6O2S/c23-22(24)13-6-7-14-11(8-13)9-17-21(14)10-15-19-20-16(25-15)18-12-4-2-1-3-5-12/h1-9H,10H2,(H,18,20)
InChIKeyNSMFKEMGRWLAOK-UHFFFAOYSA-N
XLogP3.59
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 53.59
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'}

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Related Compounds

5-(5-amino-3-pyridinyl)-N-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-amine
CID 122522910
N-(1H-indazol-5-yl)-5-piperazin-2-yl-1,3,4-thiadiazol-2-amine
CID 122507454
N-(1H-indazol-5-yl)-5-piperazin-1-yl-1,3,4-thiadiazol-2-amine
CID 122507455
N-(1H-indazol-5-yl)-5-piperidin-3-yl-1,3,4-thiadiazol-2-amine
CID 122507532
N-(1H-indazol-5-yl)-5-(3-nitrophenyl)-1,3,4-thiadiazol-2-amine
CID 122522726
N-(1H-indazol-5-yl)-5-(3-piperazin-1-ylphenyl)-1,3,4-thiadiazol-2-amine
CID 134392849
5-(3-aminophenyl)-N-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-amine
CID 134392859
5-[[5-(4-chlorophenyl)-3-methylpyrazol-1-yl]methyl]-N-(4-nitrophenyl)-1,3,4-thiadiazol-2-amine
CID 76315712
N-(4-methylphenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 71654491
N-(4-bromophenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 71654651
N-(4-chlorophenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 71654652
N-(4-iodophenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 71654653

Frequently Asked Questions

What is the IUPAC name of 5-[(5-nitroindazol-1-yl)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(5-nitroindazol-1-yl)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine (CID 71654490) is 5-[(5-nitroindazol-1-yl)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(5-nitroindazol-1-yl)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(5-nitroindazol-1-yl)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine is O=[N+]([O-])c1ccc2c(cnn2Cc2nnc(Nc3ccccc3)s2)c1.
What is the InChIKey of 5-[(5-nitroindazol-1-yl)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine?
The InChIKey is NSMFKEMGRWLAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6O2S/c23-22(24)13-6-7-14-11(8-13)9-17-21(14)10-15-19-20-16(25-15)18-12-4-2-1-3-5-12/h1-9H,10H2,(H,18,20).
What are the key properties of 5-[(5-nitroindazol-1-yl)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine?
5-[(5-nitroindazol-1-yl)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine has a molecular weight of 352.38 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-nitroindazol-1-yl)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 71654490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).