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

C16H13N5O3S — CID 162662702

IUPAC4-[(E)-(5-hydroxy-2-nitrophenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1-c1n[nH]c(=S)n1/N=C/c1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H13N5O3S/c1-10-4-2-3-5-13(10)15-18-19-16(25)20(15)17-9-11-8-12(22)6-7-14(11)21(23)24/h2-9,22H,1H3,(H,19,25)/b17-9+
InChIKeyFHRCOWPKAJPOCP-RQZCQDPDSA-N
MW355.38 g/mol
LogP3.41
Rot. Bonds4

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

4-[(E)-(5-hydroxy-2-nitrophenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 162662702) has the molecular formula C16H13N5O3S and a molecular weight of 355.38 g/mol. Its IUPAC name is 4-[(E)-(5-hydroxy-2-nitrophenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(5-hydroxy-2-nitrophenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID162662702
Molecular FormulaC16H13N5O3S
Molecular Weight355.38 g/mol
Exact Mass355.07
IUPAC Name4-[(E)-(5-hydroxy-2-nitrophenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1-c1n[nH]c(=S)n1/N=C/c1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H13N5O3S/c1-10-4-2-3-5-13(10)15-18-19-16(25)20(15)17-9-11-8-12(22)6-7-14(11)21(23)24/h2-9,22H,1H3,(H,19,25)/b17-9+
InChIKeyFHRCOWPKAJPOCP-RQZCQDPDSA-N
XLogP3.41
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 53.41
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(5-hydroxy-2-nitrophenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(5-hydroxy-2-nitrophenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 162662702) is 4-[(E)-(5-hydroxy-2-nitrophenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(5-hydroxy-2-nitrophenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(5-hydroxy-2-nitrophenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccccc1-c1n[nH]c(=S)n1/N=C/c1cc(O)ccc1[N+](=O)[O-].
What is the InChIKey of 4-[(E)-(5-hydroxy-2-nitrophenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is FHRCOWPKAJPOCP-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H13N5O3S/c1-10-4-2-3-5-13(10)15-18-19-16(25)20(15)17-9-11-8-12(22)6-7-14(11)21(23)24/h2-9,22H,1H3,(H,19,25)/b17-9+.
What are the key properties of 4-[(E)-(5-hydroxy-2-nitrophenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(5-hydroxy-2-nitrophenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 355.38 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(5-hydroxy-2-nitrophenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 162662702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).