3-[(4-tert-butylphenoxy)methyl]-5-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-4-amine

C22H23ClN6O2S — CID 24661599

IUPAC3-[(4-tert-butylphenoxy)methyl]-5-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCC(C)(C)c1ccc(OCc2nnc(SCc3noc(-c4ccccc4Cl)n3)n2N)cc1
InChIInChI=1S/C22H23ClN6O2S/c1-22(2,3)14-8-10-15(11-9-14)30-12-19-26-27-21(29(19)24)32-13-18-25-20(31-28-18)16-6-4-5-7-17(16)23/h4-11H,12-13,24H2,1-3H3
InChIKeyJXUQDUYELZBLQP-UHFFFAOYSA-N
MW470.99 g/mol
LogP4.86
Rot. Bonds7

About 3-[(4-tert-butylphenoxy)methyl]-5-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-4-amine

3-[(4-tert-butylphenoxy)methyl]-5-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 24661599) has the molecular formula C22H23ClN6O2S and a molecular weight of 470.99 g/mol. Its IUPAC name is 3-[(4-tert-butylphenoxy)methyl]-5-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(4-tert-butylphenoxy)methyl]-5-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID24661599
Molecular FormulaC22H23ClN6O2S
Molecular Weight470.99 g/mol
Exact Mass470.13
IUPAC Name3-[(4-tert-butylphenoxy)methyl]-5-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCC(C)(C)c1ccc(OCc2nnc(SCc3noc(-c4ccccc4Cl)n3)n2N)cc1
InChIInChI=1S/C22H23ClN6O2S/c1-22(2,3)14-8-10-15(11-9-14)30-12-19-26-27-21(29(19)24)32-13-18-25-20(31-28-18)16-6-4-5-7-17(16)23/h4-11H,12-13,24H2,1-3H3
InChIKeyJXUQDUYELZBLQP-UHFFFAOYSA-N
XLogP4.86
TPSA104.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.99
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

5-(2-chlorophenyl)-3-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 24661646
4-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-chlorophenyl)-1,3-thiazole
CID 19632665
3-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 24558091
5-(2-chlorophenyl)-3-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 24661714
3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
CID 134003451
5-(2-chlorophenyl)-3-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 24661576
5-(2-chlorophenyl)-3-[(1-ethylimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 46574980
3-[(2,6-dichlorophenyl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
CID 39536094
2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide
CID 55421086
3-[(4-tert-butylphenoxy)methyl]-5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 31716902
2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
CID 43248934
3-[(4-chlorophenoxy)methyl]-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 2708491

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenoxy)methyl]-5-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(4-tert-butylphenoxy)methyl]-5-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-4-amine (CID 24661599) is 3-[(4-tert-butylphenoxy)methyl]-5-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(4-tert-butylphenoxy)methyl]-5-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(4-tert-butylphenoxy)methyl]-5-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-4-amine is CC(C)(C)c1ccc(OCc2nnc(SCc3noc(-c4ccccc4Cl)n3)n2N)cc1.
What is the InChIKey of 3-[(4-tert-butylphenoxy)methyl]-5-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is JXUQDUYELZBLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O2S/c1-22(2,3)14-8-10-15(11-9-14)30-12-19-26-27-21(29(19)24)32-13-18-25-20(31-28-18)16-6-4-5-7-17(16)23/h4-11H,12-13,24H2,1-3H3.
What are the key properties of 3-[(4-tert-butylphenoxy)methyl]-5-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
3-[(4-tert-butylphenoxy)methyl]-5-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 470.99 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenoxy)methyl]-5-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 24661599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).