4-[[[3-[(3,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinylidene]methyl]-2-ethoxyphenol

C18H17Cl2N5O2S — CID 4770334

IUPAC4-[[[3-[(3,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinylidene]methyl]-2-ethoxyphenol
SMILESCCOc1cc(C=NNc2nc(SCc3ccc(Cl)c(Cl)c3)n[nH]2)ccc1O
InChIInChI=1S/C18H17Cl2N5O2S/c1-2-27-16-8-11(4-6-15(16)26)9-21-23-17-22-18(25-24-17)28-10-12-3-5-13(19)14(20)7-12/h3-9,26H,2,10H2,1H3,(H2,22,23,24,25)
InChIKeyVLWSDIIINTYVDS-UHFFFAOYSA-N
MW438.34 g/mol
LogP4.95
Rot. Bonds8

About 4-[[[3-[(3,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinylidene]methyl]-2-ethoxyphenol

4-[[[3-[(3,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinylidene]methyl]-2-ethoxyphenol (PubChem CID 4770334) has the molecular formula C18H17Cl2N5O2S and a molecular weight of 438.34 g/mol. Its IUPAC name is 4-[[[3-[(3,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinylidene]methyl]-2-ethoxyphenol.

Molecular Properties

Compound Name4-[[[3-[(3,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinylidene]methyl]-2-ethoxyphenol
PubChem CID4770334
Molecular FormulaC18H17Cl2N5O2S
Molecular Weight438.34 g/mol
Exact Mass437.05
IUPAC Name4-[[[3-[(3,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinylidene]methyl]-2-ethoxyphenol
SMILESCCOc1cc(C=NNc2nc(SCc3ccc(Cl)c(Cl)c3)n[nH]2)ccc1O
InChIInChI=1S/C18H17Cl2N5O2S/c1-2-27-16-8-11(4-6-15(16)26)9-21-23-17-22-18(25-24-17)28-10-12-3-5-13(19)14(20)7-12/h3-9,26H,2,10H2,1H3,(H2,22,23,24,25)
InChIKeyVLWSDIIINTYVDS-UHFFFAOYSA-N
XLogP4.95
TPSA95.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.34
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

3-[(3,4-dichlorophenyl)methylsulfanyl]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-1H-1,2,4-triazol-5-amine
CID 6210254
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 40599117
4-[(E)-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenol
CID 135620435
4-methoxy-2-[(E)-[[3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinylidene]methyl]phenol
CID 135726712
4-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]-2-ethoxyphenol
CID 135675775
2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
CID 136733134
4-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-ethoxyphenol
CID 136806309
4-[(E)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-2-ethoxyphenol
CID 135676115
4-[[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-2-ethoxyphenol
CID 3407751
4-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]-2-ethoxyphenol
CID 135609871
4-[(E)-[(3-chlorophenyl)hydrazinylidene]methyl]-2-ethoxyphenol
CID 135576630
N-[(Z)-(3-bromophenyl)methylideneamino]-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7941879

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-[(3,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinylidene]methyl]-2-ethoxyphenol?
The IUPAC name of 4-[[[3-[(3,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinylidene]methyl]-2-ethoxyphenol (CID 4770334) is 4-[[[3-[(3,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinylidene]methyl]-2-ethoxyphenol.
What is the SMILES notation for 4-[[[3-[(3,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinylidene]methyl]-2-ethoxyphenol?
The canonical SMILES for 4-[[[3-[(3,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinylidene]methyl]-2-ethoxyphenol is CCOc1cc(C=NNc2nc(SCc3ccc(Cl)c(Cl)c3)n[nH]2)ccc1O.
What is the InChIKey of 4-[[[3-[(3,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinylidene]methyl]-2-ethoxyphenol?
The InChIKey is VLWSDIIINTYVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N5O2S/c1-2-27-16-8-11(4-6-15(16)26)9-21-23-17-22-18(25-24-17)28-10-12-3-5-13(19)14(20)7-12/h3-9,26H,2,10H2,1H3,(H2,22,23,24,25).
What are the key properties of 4-[[[3-[(3,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinylidene]methyl]-2-ethoxyphenol?
4-[[[3-[(3,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinylidene]methyl]-2-ethoxyphenol has a molecular weight of 438.34 g/mol, XLogP of 4.95, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-[(3,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinylidene]methyl]-2-ethoxyphenol is sourced from PubChem (CID 4770334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).