4-methoxy-2-[(E)-[[3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinylidene]methyl]phenol

C18H19N5O3S — CID 135726712

IUPAC4-methoxy-2-[(E)-[[3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinylidene]methyl]phenol
SMILESCOc1ccc(CSc2n[nH]c(N/N=C/c3cc(OC)ccc3O)n2)cc1
InChIInChI=1S/C18H19N5O3S/c1-25-14-5-3-12(4-6-14)11-27-18-20-17(22-23-18)21-19-10-13-9-15(26-2)7-8-16(13)24/h3-10,24H,11H2,1-2H3,(H2,20,21,22,23)/b19-10+
InChIKeyRAQRNKPHZVGCII-VXLYETTFSA-N
MW385.45 g/mol
LogP3.27
Rot. Bonds8

About 4-methoxy-2-[(E)-[[3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinylidene]methyl]phenol

4-methoxy-2-[(E)-[[3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinylidene]methyl]phenol (PubChem CID 135726712) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is 4-methoxy-2-[(E)-[[3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name4-methoxy-2-[(E)-[[3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinylidene]methyl]phenol
PubChem CID135726712
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC Name4-methoxy-2-[(E)-[[3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinylidene]methyl]phenol
SMILESCOc1ccc(CSc2n[nH]c(N/N=C/c3cc(OC)ccc3O)n2)cc1
InChIInChI=1S/C18H19N5O3S/c1-25-14-5-3-12(4-6-14)11-27-18-20-17(22-23-18)21-19-10-13-9-15(26-2)7-8-16(13)24/h3-10,24H,11H2,1-2H3,(H2,20,21,22,23)/b19-10+
InChIKeyRAQRNKPHZVGCII-VXLYETTFSA-N
XLogP3.27
TPSA104.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

N,N-diethyl-2-[[5-[(2E)-2-[(2-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135556729
N-(3,4-difluorophenyl)-2-[[5-[(2Z)-2-[(2-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135900734
N-[(Z)-(4-methoxyphenyl)methylideneamino]-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 41177696
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 40599117
2-[(Z)-[(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]-4-nitrophenol
CID 135556752
2-[[5-[(2Z)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 135897511
4-[[[3-[(3,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinylidene]methyl]-2-ethoxyphenol
CID 4770334
2-[(E)-[[3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinylidene]methyl]-6-prop-2-enylphenol
CID 135745440
N-[(Z)-benzylideneamino]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7927128
N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7913963
2-[(E)-[(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]-6-prop-2-enylphenol
CID 135745893
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 28762149

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(E)-[[3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinylidene]methyl]phenol?
The IUPAC name of 4-methoxy-2-[(E)-[[3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinylidene]methyl]phenol (CID 135726712) is 4-methoxy-2-[(E)-[[3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinylidene]methyl]phenol.
What is the SMILES notation for 4-methoxy-2-[(E)-[[3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinylidene]methyl]phenol?
The canonical SMILES for 4-methoxy-2-[(E)-[[3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinylidene]methyl]phenol is COc1ccc(CSc2n[nH]c(N/N=C/c3cc(OC)ccc3O)n2)cc1.
What is the InChIKey of 4-methoxy-2-[(E)-[[3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinylidene]methyl]phenol?
The InChIKey is RAQRNKPHZVGCII-VXLYETTFSA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-25-14-5-3-12(4-6-14)11-27-18-20-17(22-23-18)21-19-10-13-9-15(26-2)7-8-16(13)24/h3-10,24H,11H2,1-2H3,(H2,20,21,22,23)/b19-10+.
What are the key properties of 4-methoxy-2-[(E)-[[3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinylidene]methyl]phenol?
4-methoxy-2-[(E)-[[3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinylidene]methyl]phenol has a molecular weight of 385.45 g/mol, XLogP of 3.27, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(E)-[[3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 135726712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).