(Z)-1-(4-hexoxy-3-methoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine

C20H30N4O2S — CID 110522062

IUPAC(Z)-1-(4-hexoxy-3-methoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
SMILESCCCCCCOc1ccc(/C=N\n2c(SC)nnc2C(C)C)cc1OC
InChIInChI=1S/C20H30N4O2S/c1-6-7-8-9-12-26-17-11-10-16(13-18(17)25-4)14-21-24-19(15(2)3)22-23-20(24)27-5/h10-11,13-15H,6-9,12H2,1-5H3/b21-14-
InChIKeyBAXYQEASXXZZHZ-STZFKDTASA-N
MW390.55 g/mol
LogP4.97
Rot. Bonds11

About (Z)-1-(4-hexoxy-3-methoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine

(Z)-1-(4-hexoxy-3-methoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine (PubChem CID 110522062) has the molecular formula C20H30N4O2S and a molecular weight of 390.55 g/mol. Its IUPAC name is (Z)-1-(4-hexoxy-3-methoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(Z)-1-(4-hexoxy-3-methoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
PubChem CID110522062
Molecular FormulaC20H30N4O2S
Molecular Weight390.55 g/mol
Exact Mass390.21
IUPAC Name(Z)-1-(4-hexoxy-3-methoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
SMILESCCCCCCOc1ccc(/C=N\n2c(SC)nnc2C(C)C)cc1OC
InChIInChI=1S/C20H30N4O2S/c1-6-7-8-9-12-26-17-11-10-16(13-18(17)25-4)14-21-24-19(15(2)3)22-23-20(24)27-5/h10-11,13-15H,6-9,12H2,1-5H3/b21-14-
InChIKeyBAXYQEASXXZZHZ-STZFKDTASA-N
XLogP4.97
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (Z)-1-(4-hexoxy-3-methoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine 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

(Z)-1-(4-butoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
CID 110521957
4-[(Z)-(3-ethoxy-4-nonoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 110519300
(Z)-1-(3-methoxy-4-propoxyphenyl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine
CID 110522324
2-[2-ethoxy-4-[(Z)-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)iminomethyl]phenoxy]-N,N-diethylacetamide
CID 110521907
(Z)-1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
CID 110521914
4-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 71950266
(Z)-1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
CID 110522002
(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-methoxy-3-propoxyphenyl)methanimine
CID 110522232
N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methanimine
CID 71834667
(Z)-1-(4-ethoxy-3-methoxy-5-nitrophenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
CID 110521985
N-[(3-hexoxy-4-methoxyphenyl)methylidene]hydroxylamine
CID 20986617
(Z)-1-(4-fluorophenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
CID 110522097

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-hexoxy-3-methoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (Z)-1-(4-hexoxy-3-methoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine (CID 110522062) is (Z)-1-(4-hexoxy-3-methoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (Z)-1-(4-hexoxy-3-methoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (Z)-1-(4-hexoxy-3-methoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine is CCCCCCOc1ccc(/C=N\n2c(SC)nnc2C(C)C)cc1OC.
What is the InChIKey of (Z)-1-(4-hexoxy-3-methoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine?
The InChIKey is BAXYQEASXXZZHZ-STZFKDTASA-N. The full InChI is InChI=1S/C20H30N4O2S/c1-6-7-8-9-12-26-17-11-10-16(13-18(17)25-4)14-21-24-19(15(2)3)22-23-20(24)27-5/h10-11,13-15H,6-9,12H2,1-5H3/b21-14-.
What are the key properties of (Z)-1-(4-hexoxy-3-methoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine?
(Z)-1-(4-hexoxy-3-methoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine has a molecular weight of 390.55 g/mol, XLogP of 4.97, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-hexoxy-3-methoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 110522062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).