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

C17H15N5O5S — CID 136873963

IUPAC4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccccc1-c1n[nH]c(=S)n1/N=C\c1cc([N+](=O)[O-])c(O)cc1O
InChIInChI=1S/C17H15N5O5S/c1-2-27-15-6-4-3-5-11(15)16-19-20-17(28)21(16)18-9-10-7-12(22(25)26)14(24)8-13(10)23/h3-9,23-24H,2H2,1H3,(H,20,28)/b18-9-
InChIKeyXPPYMTHSSMOCEC-NVMNQCDNSA-N
MW401.40 g/mol
LogP3.21
Rot. Bonds6

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

4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 136873963) has the molecular formula C17H15N5O5S and a molecular weight of 401.40 g/mol. Its IUPAC name is 4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID136873963
Molecular FormulaC17H15N5O5S
Molecular Weight401.40 g/mol
Exact Mass401.08
IUPAC Name4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccccc1-c1n[nH]c(=S)n1/N=C\c1cc([N+](=O)[O-])c(O)cc1O
InChIInChI=1S/C17H15N5O5S/c1-2-27-15-6-4-3-5-11(15)16-19-20-17(28)21(16)18-9-10-7-12(22(25)26)14(24)8-13(10)23/h3-9,23-24H,2H2,1H3,(H,20,28)/b18-9-
InChIKeyXPPYMTHSSMOCEC-NVMNQCDNSA-N
XLogP3.21
TPSA138.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', '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'}

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Related Compounds

4-[(Z)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 110520460
3-(2-ethoxyphenyl)-4-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136873969
4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135838525
3-(2-ethoxyphenyl)-4-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520445
3-(2-ethoxyphenyl)-4-[(Z)-(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9183329
4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 136874072
3-benzyl-4-[(Z)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520213
4-[(Z)-(2,6-dichlorophenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 9183562
3-(2-ethoxyphenyl)-4-[(Z)-(3-methoxy-2-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520404
methyl 4-[(Z)-[3-(2-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate
CID 9183612
4-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 9183636
3-(2-chlorophenyl)-4-[(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1424163

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 136873963) is 4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione is CCOc1ccccc1-c1n[nH]c(=S)n1/N=C\c1cc([N+](=O)[O-])c(O)cc1O.
What is the InChIKey of 4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is XPPYMTHSSMOCEC-NVMNQCDNSA-N. The full InChI is InChI=1S/C17H15N5O5S/c1-2-27-15-6-4-3-5-11(15)16-19-20-17(28)21(16)18-9-10-7-12(22(25)26)14(24)8-13(10)23/h3-9,23-24H,2H2,1H3,(H,20,28)/b18-9-.
What are the key properties of 4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 401.40 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 136873963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).