4-[4-(2-methoxyethyl)-5-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine

C22H28N4O2S — CID 55317557

IUPAC4-[4-(2-methoxyethyl)-5-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESCOCCn1c(SCCOc2ccc(C(C)C)c(C)c2)nnc1-c1ccncc1
InChIInChI=1S/C22H28N4O2S/c1-16(2)20-6-5-19(15-17(20)3)28-13-14-29-22-25-24-21(26(22)11-12-27-4)18-7-9-23-10-8-18/h5-10,15-16H,11-14H2,1-4H3
InChIKeyYWRLNHBMUJRIFM-UHFFFAOYSA-N
MW412.56 g/mol
LogP4.59
Rot. Bonds10

About 4-[4-(2-methoxyethyl)-5-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine

4-[4-(2-methoxyethyl)-5-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine (PubChem CID 55317557) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is 4-[4-(2-methoxyethyl)-5-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[4-(2-methoxyethyl)-5-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine
PubChem CID55317557
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name4-[4-(2-methoxyethyl)-5-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESCOCCn1c(SCCOc2ccc(C(C)C)c(C)c2)nnc1-c1ccncc1
InChIInChI=1S/C22H28N4O2S/c1-16(2)20-6-5-19(15-17(20)3)28-13-14-29-22-25-24-21(26(22)11-12-27-4)18-7-9-23-10-8-18/h5-10,15-16H,11-14H2,1-4H3
InChIKeyYWRLNHBMUJRIFM-UHFFFAOYSA-N
XLogP4.59
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.59
H-Bond Donors ≤ 50
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 4-[4-(2-methoxyethyl)-5-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[4-(2-methoxyethyl)-5-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine (CID 55317557) is 4-[4-(2-methoxyethyl)-5-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[4-(2-methoxyethyl)-5-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[4-(2-methoxyethyl)-5-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine is COCCn1c(SCCOc2ccc(C(C)C)c(C)c2)nnc1-c1ccncc1.
What is the InChIKey of 4-[4-(2-methoxyethyl)-5-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The InChIKey is YWRLNHBMUJRIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-16(2)20-6-5-19(15-17(20)3)28-13-14-29-22-25-24-21(26(22)11-12-27-4)18-7-9-23-10-8-18/h5-10,15-16H,11-14H2,1-4H3.
What are the key properties of 4-[4-(2-methoxyethyl)-5-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
4-[4-(2-methoxyethyl)-5-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine has a molecular weight of 412.56 g/mol, XLogP of 4.59, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methoxyethyl)-5-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 55317557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).