3-[1-(4-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole

C24H31N3O4S — CID 43884145

IUPAC3-[1-(4-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole
SMILESCOc1ccc(OCCSc2nnc(C(C)Oc3ccc(OC)cc3)n2CC(C)C)cc1
InChIInChI=1S/C24H31N3O4S/c1-17(2)16-27-23(18(3)31-22-12-8-20(29-5)9-13-22)25-26-24(27)32-15-14-30-21-10-6-19(28-4)7-11-21/h6-13,17-18H,14-16H2,1-5H3
InChIKeyILNYHONPEFBIJR-UHFFFAOYSA-N
MW457.60 g/mol
LogP5.26
Rot. Bonds12

About 3-[1-(4-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole

3-[1-(4-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole (PubChem CID 43884145) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is 3-[1-(4-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(4-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole
PubChem CID43884145
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC Name3-[1-(4-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole
SMILESCOc1ccc(OCCSc2nnc(C(C)Oc3ccc(OC)cc3)n2CC(C)C)cc1
InChIInChI=1S/C24H31N3O4S/c1-17(2)16-27-23(18(3)31-22-12-8-20(29-5)9-13-22)25-26-24(27)32-15-14-30-21-10-6-19(28-4)7-11-21/h6-13,17-18H,14-16H2,1-5H3
InChIKeyILNYHONPEFBIJR-UHFFFAOYSA-N
XLogP5.26
TPSA67.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(4-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole
CID 43883596
3-[1-(4-fluorophenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 43868643
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 43884157
3-[1-(2-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 43869735
N-[(4-chlorophenyl)methyl]-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43884103
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
CID 3483877
2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 43884195
2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
CID 43884202
2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17306996
4-[5-[2-(4-methylphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyridine
CID 126104250
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 43884221
3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 45008665

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 3-[1-(4-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole (CID 43884145) is 3-[1-(4-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3-[1-(4-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 3-[1-(4-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole is COc1ccc(OCCSc2nnc(C(C)Oc3ccc(OC)cc3)n2CC(C)C)cc1.
What is the InChIKey of 3-[1-(4-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is ILNYHONPEFBIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-17(2)16-27-23(18(3)31-22-12-8-20(29-5)9-13-22)25-26-24(27)32-15-14-30-21-10-6-19(28-4)7-11-21/h6-13,17-18H,14-16H2,1-5H3.
What are the key properties of 3-[1-(4-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole?
3-[1-(4-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 457.60 g/mol, XLogP of 5.26, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 43884145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).