N-cyclopropyl-3-(4-nitrophenyl)-1,2,4-thiadiazol-5-amine

C11H10N4O2S — CID 65269004

IUPACN-cyclopropyl-3-(4-nitrophenyl)-1,2,4-thiadiazol-5-amine
SMILESO=[N+]([O-])c1ccc(-c2nsc(NC3CC3)n2)cc1
InChIInChI=1S/C11H10N4O2S/c16-15(17)9-5-1-7(2-6-9)10-13-11(18-14-10)12-8-3-4-8/h1-2,5-6,8H,3-4H2,(H,12,13,14)
InChIKeyCPFNULOZDORGGI-UHFFFAOYSA-N
MW262.29 g/mol
LogP2.69
Rot. Bonds4

About N-cyclopropyl-3-(4-nitrophenyl)-1,2,4-thiadiazol-5-amine

N-cyclopropyl-3-(4-nitrophenyl)-1,2,4-thiadiazol-5-amine (PubChem CID 65269004) has the molecular formula C11H10N4O2S and a molecular weight of 262.29 g/mol. Its IUPAC name is N-cyclopropyl-3-(4-nitrophenyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-cyclopropyl-3-(4-nitrophenyl)-1,2,4-thiadiazol-5-amine
PubChem CID65269004
Molecular FormulaC11H10N4O2S
Molecular Weight262.29 g/mol
Exact Mass262.05
IUPAC NameN-cyclopropyl-3-(4-nitrophenyl)-1,2,4-thiadiazol-5-amine
SMILESO=[N+]([O-])c1ccc(-c2nsc(NC3CC3)n2)cc1
InChIInChI=1S/C11H10N4O2S/c16-15(17)9-5-1-7(2-6-9)10-13-11(18-14-10)12-8-3-4-8/h1-2,5-6,8H,3-4H2,(H,12,13,14)
InChIKeyCPFNULOZDORGGI-UHFFFAOYSA-N
XLogP2.69
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-cyclopropyl-3-(4-nitrophenyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-cyclopropyl-3-(4-nitrophenyl)-1,2,4-thiadiazol-5-amine (CID 65269004) is N-cyclopropyl-3-(4-nitrophenyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-cyclopropyl-3-(4-nitrophenyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-cyclopropyl-3-(4-nitrophenyl)-1,2,4-thiadiazol-5-amine is O=[N+]([O-])c1ccc(-c2nsc(NC3CC3)n2)cc1.
What is the InChIKey of N-cyclopropyl-3-(4-nitrophenyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is CPFNULOZDORGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O2S/c16-15(17)9-5-1-7(2-6-9)10-13-11(18-14-10)12-8-3-4-8/h1-2,5-6,8H,3-4H2,(H,12,13,14).
What are the key properties of N-cyclopropyl-3-(4-nitrophenyl)-1,2,4-thiadiazol-5-amine?
N-cyclopropyl-3-(4-nitrophenyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 262.29 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-(4-nitrophenyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65269004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).