4-[(4-nitrophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione

C16H13N5O3S — CID 1322731

IUPAC4-[(4-nitrophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccc(C=Nn2c(COc3ccccc3)n[nH]c2=S)cc1
InChIInChI=1S/C16H13N5O3S/c22-21(23)13-8-6-12(7-9-13)10-17-20-15(18-19-16(20)25)11-24-14-4-2-1-3-5-14/h1-10H,11H2,(H,19,25)
InChIKeyGNZKYWDVQRKXDL-UHFFFAOYSA-N
MW355.38 g/mol
LogP3.31
Rot. Bonds6

About 4-[(4-nitrophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione

4-[(4-nitrophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 1322731) has the molecular formula C16H13N5O3S and a molecular weight of 355.38 g/mol. Its IUPAC name is 4-[(4-nitrophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(4-nitrophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
PubChem CID1322731
Molecular FormulaC16H13N5O3S
Molecular Weight355.38 g/mol
Exact Mass355.07
IUPAC Name4-[(4-nitrophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccc(C=Nn2c(COc3ccccc3)n[nH]c2=S)cc1
InChIInChI=1S/C16H13N5O3S/c22-21(23)13-8-6-12(7-9-13)10-17-20-15(18-19-16(20)25)11-24-14-4-2-1-3-5-14/h1-10H,11H2,(H,19,25)
InChIKeyGNZKYWDVQRKXDL-UHFFFAOYSA-N
XLogP3.31
TPSA98.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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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Related Compounds

3-benzyl-4-[(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 74636105
4-[(E)-(4-chlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6870063
4-[(4-ethylphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 940388
3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 8863772
4-[(2-chlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 939942
4-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 110521263
4-[(4-nitrophenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 929846
4-[(E)-(2-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6866426
4-[(2-bromophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 1389532
4-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 110521279
3-(2-fluorophenyl)-4-[(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 932928
3-[(4-chlorophenoxy)methyl]-4-[(Z)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9465587

Frequently Asked Questions

What is the IUPAC name of 4-[(4-nitrophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(4-nitrophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (CID 1322731) is 4-[(4-nitrophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(4-nitrophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(4-nitrophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1ccc(C=Nn2c(COc3ccccc3)n[nH]c2=S)cc1.
What is the InChIKey of 4-[(4-nitrophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is GNZKYWDVQRKXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O3S/c22-21(23)13-8-6-12(7-9-13)10-17-20-15(18-19-16(20)25)11-24-14-4-2-1-3-5-14/h1-10H,11H2,(H,19,25).
What are the key properties of 4-[(4-nitrophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
4-[(4-nitrophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 355.38 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-nitrophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1322731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).