3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine

C20H24N4O2S — CID 39064677

IUPAC3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
SMILESCOc1ccc(-c2nnc(SCCCOc3ccc(C)c(C)c3)n2N)cc1
InChIInChI=1S/C20H24N4O2S/c1-14-5-8-18(13-15(14)2)26-11-4-12-27-20-23-22-19(24(20)21)16-6-9-17(25-3)10-7-16/h5-10,13H,4,11-12,21H2,1-3H3
InChIKeyMIWCVJOEUFORLU-UHFFFAOYSA-N
MW384.51 g/mol
LogP3.85
Rot. Bonds8

About 3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine

3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine (PubChem CID 39064677) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
PubChem CID39064677
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
SMILESCOc1ccc(-c2nnc(SCCCOc3ccc(C)c(C)c3)n2N)cc1
InChIInChI=1S/C20H24N4O2S/c1-14-5-8-18(13-15(14)2)26-11-4-12-27-20-23-22-19(24(20)21)16-6-9-17(25-3)10-7-16/h5-10,13H,4,11-12,21H2,1-3H3
InChIKeyMIWCVJOEUFORLU-UHFFFAOYSA-N
XLogP3.85
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 139224320
3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 2659128
3-(4-methoxyphenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 2524673
3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 2662526
3-[4-(difluoromethoxy)phenyl]-5-[3-(3-methylphenoxy)propylsulfanyl]-1,2,4-triazol-4-amine
CID 24675050
3-(3-chlorophenyl)-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 2575898
3-[3-(4-fluorophenoxy)propylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
CID 78763033
3-butylsulfanyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-4-amine
CID 18224827
3-(4-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-4-amine
CID 19194749
2-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1-methylimidazole
CID 47166851
3-(4-methoxyphenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole
CID 4679841
3-[(3-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 931784

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine (CID 39064677) is 3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine is COc1ccc(-c2nnc(SCCCOc3ccc(C)c(C)c3)n2N)cc1.
What is the InChIKey of 3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine?
The InChIKey is MIWCVJOEUFORLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-14-5-8-18(13-15(14)2)26-11-4-12-27-20-23-22-19(24(20)21)16-6-9-17(25-3)10-7-16/h5-10,13H,4,11-12,21H2,1-3H3.
What are the key properties of 3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine?
3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine has a molecular weight of 384.51 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 39064677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).