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

C15H11N5O3S — CID 137133354

IUPAC3-(4-hydroxyphenyl)-4-[(E)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccccc1/C=N/n1c(-c2ccc(O)cc2)n[nH]c1=S
InChIInChI=1S/C15H11N5O3S/c21-12-7-5-10(6-8-12)14-17-18-15(24)19(14)16-9-11-3-1-2-4-13(11)20(22)23/h1-9,21H,(H,18,24)/b16-9+
InChIKeyYSFVUOAFNBSQOQ-CXUHLZMHSA-N
MW341.35 g/mol
LogP3.10
Rot. Bonds4

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

3-(4-hydroxyphenyl)-4-[(E)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 137133354) has the molecular formula C15H11N5O3S and a molecular weight of 341.35 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-4-[(E)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-4-[(E)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID137133354
Molecular FormulaC15H11N5O3S
Molecular Weight341.35 g/mol
Exact Mass341.06
IUPAC Name3-(4-hydroxyphenyl)-4-[(E)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccccc1/C=N/n1c(-c2ccc(O)cc2)n[nH]c1=S
InChIInChI=1S/C15H11N5O3S/c21-12-7-5-10(6-8-12)14-17-18-15(24)19(14)16-9-11-3-1-2-4-13(11)20(22)23/h1-9,21H,(H,18,24)/b16-9+
InChIKeyYSFVUOAFNBSQOQ-CXUHLZMHSA-N
XLogP3.10
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 53.10
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 3-(4-hydroxyphenyl)-4-[(E)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-hydroxyphenyl)-4-[(E)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 137133354) is 3-(4-hydroxyphenyl)-4-[(E)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-hydroxyphenyl)-4-[(E)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-hydroxyphenyl)-4-[(E)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1ccccc1/C=N/n1c(-c2ccc(O)cc2)n[nH]c1=S.
What is the InChIKey of 3-(4-hydroxyphenyl)-4-[(E)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is YSFVUOAFNBSQOQ-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H11N5O3S/c21-12-7-5-10(6-8-12)14-17-18-15(24)19(14)16-9-11-3-1-2-4-13(11)20(22)23/h1-9,21H,(H,18,24)/b16-9+.
What are the key properties of 3-(4-hydroxyphenyl)-4-[(E)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(4-hydroxyphenyl)-4-[(E)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 341.35 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-4-[(E)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 137133354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).