4-propan-2-yl-3-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,2,4-triazole

C16H23N3O2S — CID 84602685

IUPAC4-propan-2-yl-3-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,2,4-triazole
SMILESCCCOc1ccc(OCCSc2nncn2C(C)C)cc1
InChIInChI=1S/C16H23N3O2S/c1-4-9-20-14-5-7-15(8-6-14)21-10-11-22-16-18-17-12-19(16)13(2)3/h5-8,12-13H,4,9-11H2,1-3H3
InChIKeyCGWLSWKJSAZFNS-UHFFFAOYSA-N
MW321.45 g/mol
LogP3.82
Rot. Bonds9

About 4-propan-2-yl-3-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,2,4-triazole

4-propan-2-yl-3-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,2,4-triazole (PubChem CID 84602685) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 4-propan-2-yl-3-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-propan-2-yl-3-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,2,4-triazole
PubChem CID84602685
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name4-propan-2-yl-3-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,2,4-triazole
SMILESCCCOc1ccc(OCCSc2nncn2C(C)C)cc1
InChIInChI=1S/C16H23N3O2S/c1-4-9-20-14-5-7-15(8-6-14)21-10-11-22-16-18-17-12-19(16)13(2)3/h5-8,12-13H,4,9-11H2,1-3H3
InChIKeyCGWLSWKJSAZFNS-UHFFFAOYSA-N
XLogP3.82
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 53.82
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-[2-(3-chlorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 47094897
1-(4-ethylphenoxy)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 110879453
4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]aniline
CID 43366334
1-(4-tert-butylphenoxy)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 110879440
2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propoxyphenyl)acetamide
CID 42124801
3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 112778095
1-[4-[2-hydroxy-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]propan-1-one
CID 51223206
4-cyclopropyl-5-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-amine
CID 38668907
4-(2-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1,2,4-triazole
CID 84603816
3-[2-(4-fluorophenoxy)ethylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 112778089
(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(4-propoxyphenyl)methanimine
CID 6863738
4-propan-2-yl-3-prop-2-ynylsulfanyl-1,2,4-triazole
CID 130718828

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-3-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-propan-2-yl-3-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,2,4-triazole (CID 84602685) is 4-propan-2-yl-3-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-propan-2-yl-3-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-propan-2-yl-3-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,2,4-triazole is CCCOc1ccc(OCCSc2nncn2C(C)C)cc1.
What is the InChIKey of 4-propan-2-yl-3-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,2,4-triazole?
The InChIKey is CGWLSWKJSAZFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-4-9-20-14-5-7-15(8-6-14)21-10-11-22-16-18-17-12-19(16)13(2)3/h5-8,12-13H,4,9-11H2,1-3H3.
What are the key properties of 4-propan-2-yl-3-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,2,4-triazole?
4-propan-2-yl-3-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,2,4-triazole has a molecular weight of 321.45 g/mol, XLogP of 3.82, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-3-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 84602685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).