3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine

C22H22N4O2S — CID 2456539

IUPAC3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine
SMILESCOc1ccc(OCCSc2nnc(Cc3cccc4ccccc34)n2N)cc1
InChIInChI=1S/C22H22N4O2S/c1-27-18-9-11-19(12-10-18)28-13-14-29-22-25-24-21(26(22)23)15-17-7-4-6-16-5-2-3-8-20(16)17/h2-12H,13-15,23H2,1H3
InChIKeyGBTIFVLOHCIYJH-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.92
Rot. Bonds8

About 3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine

3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine (PubChem CID 2456539) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine
PubChem CID2456539
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine
SMILESCOc1ccc(OCCSc2nnc(Cc3cccc4ccccc34)n2N)cc1
InChIInChI=1S/C22H22N4O2S/c1-27-18-9-11-19(12-10-18)28-13-14-29-22-25-24-21(26(22)23)15-17-7-4-6-16-5-2-3-8-20(16)17/h2-12H,13-15,23H2,1H3
InChIKeyGBTIFVLOHCIYJH-UHFFFAOYSA-N
XLogP3.92
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.92
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine (CID 2456539) is 3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine is COc1ccc(OCCSc2nnc(Cc3cccc4ccccc34)n2N)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine?
The InChIKey is GBTIFVLOHCIYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-27-18-9-11-19(12-10-18)28-13-14-29-22-25-24-21(26(22)23)15-17-7-4-6-16-5-2-3-8-20(16)17/h2-12H,13-15,23H2,1H3.
What are the key properties of 3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine?
3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine has a molecular weight of 406.51 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 2456539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).