4-[(E)-[[4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]-2-methoxyphenol

C18H18N6O4 — CID 135452779

IUPAC4-[(E)-[[4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]-2-methoxyphenol
SMILESCOc1cc(/C=N/Nc2nncn2/N=C/c2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C18H18N6O4/c1-27-16-7-12(3-5-14(16)25)9-19-22-18-23-20-11-24(18)21-10-13-4-6-15(26)17(8-13)28-2/h3-11,25-26H,1-2H3,(H,22,23)/b19-9+,21-10+
InChIKeySZMDYNKIMVXIMT-MLCIZISOSA-N
MW382.38 g/mol
LogP2.03
Rot. Bonds7

About 4-[(E)-[[4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]-2-methoxyphenol

4-[(E)-[[4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]-2-methoxyphenol (PubChem CID 135452779) has the molecular formula C18H18N6O4 and a molecular weight of 382.38 g/mol. Its IUPAC name is 4-[(E)-[[4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[(E)-[[4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]-2-methoxyphenol
PubChem CID135452779
Molecular FormulaC18H18N6O4
Molecular Weight382.38 g/mol
Exact Mass382.14
IUPAC Name4-[(E)-[[4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]-2-methoxyphenol
SMILESCOc1cc(/C=N/Nc2nncn2/N=C/c2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C18H18N6O4/c1-27-16-7-12(3-5-14(16)25)9-19-22-18-23-20-11-24(18)21-10-13-4-6-15(26)17(8-13)28-2/h3-11,25-26H,1-2H3,(H,22,23)/b19-9+,21-10+
InChIKeySZMDYNKIMVXIMT-MLCIZISOSA-N
XLogP2.03
TPSA126.38 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-Ethoxy-4-((4H-1,2,4-triazol-4-ylimino)methyl)phenol
CID 135449248
N-{(E)-[3-(2-phenoxyethoxy)phenyl]methylidene}-4H-1,2,4-triazol-4-amine
CID 5343621
2-Methoxy-4-((4H-1,2,4-triazol-4-ylimino)methyl)phenol
CID 135421763
Acetic acid 4-[(4-amino-4H-[1,2,4]triazol-3-yl)-hydrazonomethyl]-2-methoxy-phenyl ester
CID 56642963
4-[(4-Amino-5-ethyl-4H-[1,2,4]triazol-3-yl)-hydrazonomethyl]-2-methoxy-phenol
CID 135547284
3-ethoxy-4-hydroxybenzaldehyde (4-amino-5-methyl-4H-1,2,4-triazol-3-yl)hydrazone
CID 135829845
N-{(E)-[4-(benzyloxy)-3-methoxyphenyl]methylidene}-4H-1,2,4-triazol-4-amine
CID 6858631
N-[(E)-(3-ethoxy-4-{2-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]ethoxy}phenyl)methylidene]-4H-1,2,4-triazol-4-amine
CID 5350331
N-{3-methoxy-4-[(4-methylbenzyl)oxy]benzylidene}-4H-1,2,4-triazol-4-amine
CID 6858398
2,5-dimethoxybenzaldehyde {4-[(2,5-dimethoxybenzylidene)amino]-4H-1,2,4-triazol-3-yl}hydrazone
CID 9649944
N-[4-(allyloxy)-3-methoxybenzylidene]-1H-1,2,4-triazol-1-amine
CID 56642820
2-ethoxy-6-(prop-2-en-1-yl)-4-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]phenol
CID 135449195

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[[4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]-2-methoxyphenol?
The IUPAC name of 4-[(E)-[[4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]-2-methoxyphenol (CID 135452779) is 4-[(E)-[[4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]-2-methoxyphenol.
What is the SMILES notation for 4-[(E)-[[4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]-2-methoxyphenol?
The canonical SMILES for 4-[(E)-[[4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]-2-methoxyphenol is COc1cc(/C=N/Nc2nncn2/N=C/c2ccc(O)c(OC)c2)ccc1O.
What is the InChIKey of 4-[(E)-[[4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]-2-methoxyphenol?
The InChIKey is SZMDYNKIMVXIMT-MLCIZISOSA-N. The full InChI is InChI=1S/C18H18N6O4/c1-27-16-7-12(3-5-14(16)25)9-19-22-18-23-20-11-24(18)21-10-13-4-6-15(26)17(8-13)28-2/h3-11,25-26H,1-2H3,(H,22,23)/b19-9+,21-10+.
What are the key properties of 4-[(E)-[[4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]-2-methoxyphenol?
4-[(E)-[[4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]-2-methoxyphenol has a molecular weight of 382.38 g/mol, XLogP of 2.03, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[[4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]-2-methoxyphenol is sourced from PubChem (CID 135452779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).