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

C15H12N4O3S — CID 1157490

IUPAC4-(4-methoxyphenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c(-c3cccc([N+](=O)[O-])c3)n[nH]c2=S)cc1
InChIInChI=1S/C15H12N4O3S/c1-22-13-7-5-11(6-8-13)18-14(16-17-15(18)23)10-3-2-4-12(9-10)19(20)21/h2-9H,1H3,(H,17,23)
InChIKeyXFFPZIQZAGNMLF-UHFFFAOYSA-N
MW328.35 g/mol
LogP3.51
Rot. Bonds4

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

4-(4-methoxyphenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 1157490) has the molecular formula C15H12N4O3S and a molecular weight of 328.35 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID1157490
Molecular FormulaC15H12N4O3S
Molecular Weight328.35 g/mol
Exact Mass328.06
IUPAC Name4-(4-methoxyphenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c(-c3cccc([N+](=O)[O-])c3)n[nH]c2=S)cc1
InChIInChI=1S/C15H12N4O3S/c1-22-13-7-5-11(6-8-13)18-14(16-17-15(18)23)10-3-2-4-12(9-10)19(20)21/h2-9H,1H3,(H,17,23)
InChIKeyXFFPZIQZAGNMLF-UHFFFAOYSA-N
XLogP3.51
TPSA85.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 53.51
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-methoxyphenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione (CID 1157490) is 4-(4-methoxyphenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-methoxyphenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-methoxyphenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione is COc1ccc(-n2c(-c3cccc([N+](=O)[O-])c3)n[nH]c2=S)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is XFFPZIQZAGNMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3S/c1-22-13-7-5-11(6-8-13)18-14(16-17-15(18)23)10-3-2-4-12(9-10)19(20)21/h2-9H,1H3,(H,17,23).
What are the key properties of 4-(4-methoxyphenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione?
4-(4-methoxyphenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 328.35 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1157490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).