3-[2-(4-propoxyphenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine

C17H20N4O2S2 — CID 55308607

IUPAC3-[2-(4-propoxyphenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
SMILESCCCOc1ccc(OCCSc2nnc(-c3cccs3)n2N)cc1
InChIInChI=1S/C17H20N4O2S2/c1-2-9-22-13-5-7-14(8-6-13)23-10-12-25-17-20-19-16(21(17)18)15-4-3-11-24-15/h3-8,11H,2,9-10,12,18H2,1H3
InChIKeyGXPRDAZOOUFXAC-UHFFFAOYSA-N
MW376.51 g/mol
LogP3.68
Rot. Bonds9

About 3-[2-(4-propoxyphenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine

3-[2-(4-propoxyphenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine (PubChem CID 55308607) has the molecular formula C17H20N4O2S2 and a molecular weight of 376.51 g/mol. Its IUPAC name is 3-[2-(4-propoxyphenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[2-(4-propoxyphenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
PubChem CID55308607
Molecular FormulaC17H20N4O2S2
Molecular Weight376.51 g/mol
Exact Mass376.10
IUPAC Name3-[2-(4-propoxyphenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
SMILESCCCOc1ccc(OCCSc2nnc(-c3cccs3)n2N)cc1
InChIInChI=1S/C17H20N4O2S2/c1-2-9-22-13-5-7-14(8-6-13)23-10-12-25-17-20-19-16(21(17)18)15-4-3-11-24-15/h3-8,11H,2,9-10,12,18H2,1H3
InChIKeyGXPRDAZOOUFXAC-UHFFFAOYSA-N
XLogP3.68
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-chlorophenoxy)propylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
CID 16592519
4-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenesulfonamide
CID 8575473
4-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenesulfonamide
CID 17418415
4-ethyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 112774267
4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
CID 47105944
3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazol-4-amine
CID 7955042
3-(4-methoxyphenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 2524673
3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 2659128
3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
CID 78763094
3-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
CID 134018264
3-(3-chlorophenyl)-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 2575898
3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-amine
CID 40881127

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-propoxyphenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine?
The IUPAC name of 3-[2-(4-propoxyphenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine (CID 55308607) is 3-[2-(4-propoxyphenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[2-(4-propoxyphenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[2-(4-propoxyphenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine is CCCOc1ccc(OCCSc2nnc(-c3cccs3)n2N)cc1.
What is the InChIKey of 3-[2-(4-propoxyphenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine?
The InChIKey is GXPRDAZOOUFXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S2/c1-2-9-22-13-5-7-14(8-6-13)23-10-12-25-17-20-19-16(21(17)18)15-4-3-11-24-15/h3-8,11H,2,9-10,12,18H2,1H3.
What are the key properties of 3-[2-(4-propoxyphenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine?
3-[2-(4-propoxyphenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine has a molecular weight of 376.51 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-propoxyphenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine is sourced from PubChem (CID 55308607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).