4-cyclopropyl-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione

C11H10N4O2S — CID 17178158

IUPAC4-cyclopropyl-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccc(-c2n[nH]c(=S)n2C2CC2)cc1
InChIInChI=1S/C11H10N4O2S/c16-15(17)9-3-1-7(2-4-9)10-12-13-11(18)14(10)8-5-6-8/h1-4,8H,5-6H2,(H,13,18)
InChIKeyGFXLWTVBCDUMPZ-UHFFFAOYSA-N
MW262.29 g/mol
LogP2.85
Rot. Bonds3

About 4-cyclopropyl-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione

4-cyclopropyl-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 17178158) has the molecular formula C11H10N4O2S and a molecular weight of 262.29 g/mol. Its IUPAC name is 4-cyclopropyl-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopropyl-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID17178158
Molecular FormulaC11H10N4O2S
Molecular Weight262.29 g/mol
Exact Mass262.05
IUPAC Name4-cyclopropyl-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccc(-c2n[nH]c(=S)n2C2CC2)cc1
InChIInChI=1S/C11H10N4O2S/c16-15(17)9-3-1-7(2-4-9)10-12-13-11(18)14(10)8-5-6-8/h1-4,8H,5-6H2,(H,13,18)
InChIKeyGFXLWTVBCDUMPZ-UHFFFAOYSA-N
XLogP2.85
TPSA76.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopropyl-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione (CID 17178158) is 4-cyclopropyl-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopropyl-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopropyl-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1ccc(-c2n[nH]c(=S)n2C2CC2)cc1.
What is the InChIKey of 4-cyclopropyl-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is GFXLWTVBCDUMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O2S/c16-15(17)9-3-1-7(2-4-9)10-12-13-11(18)14(10)8-5-6-8/h1-4,8H,5-6H2,(H,13,18).
What are the key properties of 4-cyclopropyl-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione?
4-cyclopropyl-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 262.29 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17178158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).