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

C12H12N4O2S — CID 767487

IUPAC4-(2-methylprop-2-enyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione
SMILESC=C(C)Cn1c(-c2cccc([N+](=O)[O-])c2)n[nH]c1=S
InChIInChI=1S/C12H12N4O2S/c1-8(2)7-15-11(13-14-12(15)19)9-4-3-5-10(6-9)16(17)18/h3-6H,1,7H2,2H3,(H,14,19)
InChIKeyCZNDCWPMEWXZST-UHFFFAOYSA-N
MW276.32 g/mol
LogP3.09
Rot. Bonds4

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

4-(2-methylprop-2-enyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 767487) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is 4-(2-methylprop-2-enyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-methylprop-2-enyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID767487
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC Name4-(2-methylprop-2-enyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione
SMILESC=C(C)Cn1c(-c2cccc([N+](=O)[O-])c2)n[nH]c1=S
InChIInChI=1S/C12H12N4O2S/c1-8(2)7-15-11(13-14-12(15)19)9-4-3-5-10(6-9)16(17)18/h3-6H,1,7H2,2H3,(H,14,19)
InChIKeyCZNDCWPMEWXZST-UHFFFAOYSA-N
XLogP3.09
TPSA76.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 53.09
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 4-(2-methylprop-2-enyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-methylprop-2-enyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione (CID 767487) is 4-(2-methylprop-2-enyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-methylprop-2-enyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-methylprop-2-enyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione is C=C(C)Cn1c(-c2cccc([N+](=O)[O-])c2)n[nH]c1=S.
What is the InChIKey of 4-(2-methylprop-2-enyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is CZNDCWPMEWXZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c1-8(2)7-15-11(13-14-12(15)19)9-4-3-5-10(6-9)16(17)18/h3-6H,1,7H2,2H3,(H,14,19).
What are the key properties of 4-(2-methylprop-2-enyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione?
4-(2-methylprop-2-enyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 276.32 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylprop-2-enyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 767487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).