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

C15H12N4O3S — CID 864839

IUPAC3-[(4-nitrophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccc(OCc2n[nH]c(=S)n2-c2ccccc2)cc1
InChIInChI=1S/C15H12N4O3S/c20-19(21)12-6-8-13(9-7-12)22-10-14-16-17-15(23)18(14)11-4-2-1-3-5-11/h1-9H,10H2,(H,17,23)
InChIKeyVKRAKPDEFYBBPE-UHFFFAOYSA-N
MW328.35 g/mol
LogP3.42
Rot. Bonds5

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

3-[(4-nitrophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 864839) has the molecular formula C15H12N4O3S and a molecular weight of 328.35 g/mol. Its IUPAC name is 3-[(4-nitrophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(4-nitrophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID864839
Molecular FormulaC15H12N4O3S
Molecular Weight328.35 g/mol
Exact Mass328.06
IUPAC Name3-[(4-nitrophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccc(OCc2n[nH]c(=S)n2-c2ccccc2)cc1
InChIInChI=1S/C15H12N4O3S/c20-19(21)12-6-8-13(9-7-12)22-10-14-16-17-15(23)18(14)11-4-2-1-3-5-11/h1-9H,10H2,(H,17,23)
InChIKeyVKRAKPDEFYBBPE-UHFFFAOYSA-N
XLogP3.42
TPSA85.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 53.42
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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Related Compounds

2,4-Dihydro-4-(4-methoxyphenyl)-5-[(3-methylphenoxy)methyl]-3H-1,2,4-triazole-3-thione
CID 764365
5-[(4-chlorophenoxy)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 764370
2,4-Dihydro-5-(phenoxymethyl)-4-phenyl-3H-1,2,4-triazole-3-thione
CID 720920
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-((2-methoxyphenoxy)methyl)-4-phenyl-
CID 801449
4-(4-Methylphenyl)-5-(phenoxymethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 764333
3-[(4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 769933
4-(4-Methoxy-phenyl)-5-p-tolyloxymethyl-4H-[1,2,4]triazole-3-thiol
CID 769943
5-[(4-methoxyphenoxy)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 802327
4-(4-methoxyphenyl)-5-methyl-4H-1,2,4-triazole-3-thiol
CID 865211
3-[(4-bromophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 1340288
4-(4-methoxyphenyl)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 764366
4-(4-Chloro-phenyl)-5-phenoxymethyl-4H-[1,2,4]triazole-3-thiol
CID 794134

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitrophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(4-nitrophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 864839) is 3-[(4-nitrophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(4-nitrophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(4-nitrophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1ccc(OCc2n[nH]c(=S)n2-c2ccccc2)cc1.
What is the InChIKey of 3-[(4-nitrophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is VKRAKPDEFYBBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3S/c20-19(21)12-6-8-13(9-7-12)22-10-14-16-17-15(23)18(14)11-4-2-1-3-5-11/h1-9H,10H2,(H,17,23).
What are the key properties of 3-[(4-nitrophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[(4-nitrophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 328.35 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitrophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 864839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).