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

C11H10N4O2S — CID 720910

IUPAC3-(3-nitrophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2cccc([N+](=O)[O-])c2)n[nH]c1=S
InChIInChI=1S/C11H10N4O2S/c1-2-6-14-10(12-13-11(14)18)8-4-3-5-9(7-8)15(16)17/h2-5,7H,1,6H2,(H,13,18)
InChIKeyGUZZADMBHQNVTA-UHFFFAOYSA-N
MW262.29 g/mol
LogP2.70
Rot. Bonds4

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

3-(3-nitrophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 720910) has the molecular formula C11H10N4O2S and a molecular weight of 262.29 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-nitrophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID720910
Molecular FormulaC11H10N4O2S
Molecular Weight262.29 g/mol
Exact Mass262.05
IUPAC Name3-(3-nitrophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2cccc([N+](=O)[O-])c2)n[nH]c1=S
InChIInChI=1S/C11H10N4O2S/c1-2-6-14-10(12-13-11(14)18)8-4-3-5-9(7-8)15(16)17/h2-5,7H,1,6H2,(H,13,18)
InChIKeyGUZZADMBHQNVTA-UHFFFAOYSA-N
XLogP2.70
TPSA76.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 3-(3-nitrophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-nitrophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 720910) is 3-(3-nitrophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-nitrophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-nitrophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(-c2cccc([N+](=O)[O-])c2)n[nH]c1=S.
What is the InChIKey of 3-(3-nitrophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is GUZZADMBHQNVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O2S/c1-2-6-14-10(12-13-11(14)18)8-4-3-5-9(7-8)15(16)17/h2-5,7H,1,6H2,(H,13,18).
What are the key properties of 3-(3-nitrophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-(3-nitrophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 262.29 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 720910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).