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

C20H15N5O3S — CID 135775411

IUPAC4-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/n2c(Cc3cccc4ccccc34)n[nH]c2=S)c1
InChIInChI=1S/C20H15N5O3S/c26-18-9-8-16(25(27)28)10-15(18)12-21-24-19(22-23-20(24)29)11-14-6-3-5-13-4-1-2-7-17(13)14/h1-10,12,26H,11H2,(H,23,29)/b21-12+
InChIKeyMGCLRIGEIFZLTH-CIAFOILYSA-N
MW405.44 g/mol
LogP4.18
Rot. Bonds5

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

4-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 135775411) has the molecular formula C20H15N5O3S and a molecular weight of 405.44 g/mol. Its IUPAC name is 4-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID135775411
Molecular FormulaC20H15N5O3S
Molecular Weight405.44 g/mol
Exact Mass405.09
IUPAC Name4-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/n2c(Cc3cccc4ccccc34)n[nH]c2=S)c1
InChIInChI=1S/C20H15N5O3S/c26-18-9-8-16(25(27)28)10-15(18)12-21-24-19(22-23-20(24)29)11-14-6-3-5-13-4-1-2-7-17(13)14/h1-10,12,26H,11H2,(H,23,29)/b21-12+
InChIKeyMGCLRIGEIFZLTH-CIAFOILYSA-N
XLogP4.18
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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'}

Analyze 4-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 135816266
4-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 135828380
1,5-dimethyl-4-[(Z)-[3-(naphthalen-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]pyrrole-2-carbonitrile
CID 9174410
4-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 135849470
4-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 7992366
4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6885859
4-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 8002393
4-[(Z)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 137252566
3-benzyl-4-[(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 74636105
4-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 135470794
4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 136874072
2-[4-[(E)-naphthalen-1-ylmethylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile
CID 138757018

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione (CID 135775411) is 4-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1ccc(O)c(/C=N/n2c(Cc3cccc4ccccc34)n[nH]c2=S)c1.
What is the InChIKey of 4-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is MGCLRIGEIFZLTH-CIAFOILYSA-N. The full InChI is InChI=1S/C20H15N5O3S/c26-18-9-8-16(25(27)28)10-15(18)12-21-24-19(22-23-20(24)29)11-14-6-3-5-13-4-1-2-7-17(13)14/h1-10,12,26H,11H2,(H,23,29)/b21-12+.
What are the key properties of 4-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 405.44 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135775411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).