4-[5-[2-(4-methylphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyridine

C20H24N4OS — CID 126104250

IUPAC4-[5-[2-(4-methylphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyridine
SMILESCc1ccc(OCCSc2nnc(-c3ccncc3)n2CC(C)C)cc1
InChIInChI=1S/C20H24N4OS/c1-15(2)14-24-19(17-8-10-21-11-9-17)22-23-20(24)26-13-12-25-18-6-4-16(3)5-7-18/h4-11,15H,12-14H2,1-3H3
InChIKeyOUXBDBNYLUSPLS-UHFFFAOYSA-N
MW368.51 g/mol
LogP4.48
Rot. Bonds8

About 4-[5-[2-(4-methylphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyridine

4-[5-[2-(4-methylphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 126104250) has the molecular formula C20H24N4OS and a molecular weight of 368.51 g/mol. Its IUPAC name is 4-[5-[2-(4-methylphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[5-[2-(4-methylphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyridine
PubChem CID126104250
Molecular FormulaC20H24N4OS
Molecular Weight368.51 g/mol
Exact Mass368.17
IUPAC Name4-[5-[2-(4-methylphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyridine
SMILESCc1ccc(OCCSc2nnc(-c3ccncc3)n2CC(C)C)cc1
InChIInChI=1S/C20H24N4OS/c1-15(2)14-24-19(17-8-10-21-11-9-17)22-23-20(24)26-13-12-25-18-6-4-16(3)5-7-18/h4-11,15H,12-14H2,1-3H3
InChIKeyOUXBDBNYLUSPLS-UHFFFAOYSA-N
XLogP4.48
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-4-(2-methylpropyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole
CID 126103907
4-[5-[(4-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyridine
CID 752448
4-[4-(2-methoxyethyl)-5-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 55317557
4-[4-(2-methylpropyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]pyridine
CID 126101536
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-[1-(4-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 43884145
3-(4-methoxyphenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole
CID 4679841
4-[4-methyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 4788103
3,4-bis(4-chlorophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 126107211
3-(furan-2-yl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 112776936
4-[5-(2-ethoxyethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]pyridine
CID 78790685

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(4-methylphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[5-[2-(4-methylphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyridine (CID 126104250) is 4-[5-[2-(4-methylphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[5-[2-(4-methylphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[5-[2-(4-methylphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyridine is Cc1ccc(OCCSc2nnc(-c3ccncc3)n2CC(C)C)cc1.
What is the InChIKey of 4-[5-[2-(4-methylphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is OUXBDBNYLUSPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4OS/c1-15(2)14-24-19(17-8-10-21-11-9-17)22-23-20(24)26-13-12-25-18-6-4-16(3)5-7-18/h4-11,15H,12-14H2,1-3H3.
What are the key properties of 4-[5-[2-(4-methylphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyridine?
4-[5-[2-(4-methylphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 368.51 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(4-methylphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 126104250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).