3-[hydroxy(phenyl)methyl]-4-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione

C15H12N4O3S — CID 129010626

IUPAC3-[hydroxy(phenyl)methyl]-4-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccc(-n2c(C(O)c3ccccc3)n[nH]c2=S)cc1
InChIInChI=1S/C15H12N4O3S/c20-13(10-4-2-1-3-5-10)14-16-17-15(23)18(14)11-6-8-12(9-7-11)19(21)22/h1-9,13,20H,(H,17,23)
InChIKeyZSFXOXSMDRROAT-UHFFFAOYSA-N
MW328.35 g/mol
LogP2.92
Rot. Bonds4

About 3-[hydroxy(phenyl)methyl]-4-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione

3-[hydroxy(phenyl)methyl]-4-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 129010626) has the molecular formula C15H12N4O3S and a molecular weight of 328.35 g/mol. Its IUPAC name is 3-[hydroxy(phenyl)methyl]-4-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[hydroxy(phenyl)methyl]-4-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID129010626
Molecular FormulaC15H12N4O3S
Molecular Weight328.35 g/mol
Exact Mass328.06
IUPAC Name3-[hydroxy(phenyl)methyl]-4-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccc(-n2c(C(O)c3ccccc3)n[nH]c2=S)cc1
InChIInChI=1S/C15H12N4O3S/c20-13(10-4-2-1-3-5-10)14-16-17-15(23)18(14)11-6-8-12(9-7-11)19(21)22/h1-9,13,20H,(H,17,23)
InChIKeyZSFXOXSMDRROAT-UHFFFAOYSA-N
XLogP2.92
TPSA96.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.92
H-Bond Donors ≤ 52
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 3-[hydroxy(phenyl)methyl]-4-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[hydroxy(phenyl)methyl]-4-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione (CID 129010626) is 3-[hydroxy(phenyl)methyl]-4-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[hydroxy(phenyl)methyl]-4-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[hydroxy(phenyl)methyl]-4-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1ccc(-n2c(C(O)c3ccccc3)n[nH]c2=S)cc1.
What is the InChIKey of 3-[hydroxy(phenyl)methyl]-4-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ZSFXOXSMDRROAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3S/c20-13(10-4-2-1-3-5-10)14-16-17-15(23)18(14)11-6-8-12(9-7-11)19(21)22/h1-9,13,20H,(H,17,23).
What are the key properties of 3-[hydroxy(phenyl)methyl]-4-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione?
3-[hydroxy(phenyl)methyl]-4-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 328.35 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy(phenyl)methyl]-4-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 129010626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).