3-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole

C22H27N3OS — CID 7906400

IUPAC3-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
SMILESCOc1ccc(-c2nc(SCc3c(C)cc(C(C)(C)C)cc3C)n[nH]2)cc1
InChIInChI=1S/C22H27N3OS/c1-14-11-17(22(3,4)5)12-15(2)19(14)13-27-21-23-20(24-25-21)16-7-9-18(26-6)10-8-16/h7-12H,13H2,1-6H3,(H,23,24,25)
InChIKeyIUXZRDYWAXFXFP-UHFFFAOYSA-N
MW381.55 g/mol
LogP5.69
Rot. Bonds5

About 3-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole

3-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole (PubChem CID 7906400) has the molecular formula C22H27N3OS and a molecular weight of 381.55 g/mol. Its IUPAC name is 3-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
PubChem CID7906400
Molecular FormulaC22H27N3OS
Molecular Weight381.55 g/mol
Exact Mass381.19
IUPAC Name3-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
SMILESCOc1ccc(-c2nc(SCc3c(C)cc(C(C)(C)C)cc3C)n[nH]2)cc1
InChIInChI=1S/C22H27N3OS/c1-14-11-17(22(3,4)5)12-15(2)19(14)13-27-21-23-20(24-25-21)16-7-9-18(26-6)10-8-16/h7-12H,13H2,1-6H3,(H,23,24,25)
InChIKeyIUXZRDYWAXFXFP-UHFFFAOYSA-N
XLogP5.69
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.55
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7896768
3-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 972683
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 7896456
[4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanol
CID 110005221
1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 7896780
3-[(3-bromophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7906411
3-[(2-chlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 877303
1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 7896774
2-ethyl-4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 86918636
4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 17396320
4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propyl-1,3-thiazole
CID 46531093
4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 7896474

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole?
The IUPAC name of 3-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole (CID 7906400) is 3-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole is COc1ccc(-c2nc(SCc3c(C)cc(C(C)(C)C)cc3C)n[nH]2)cc1.
What is the InChIKey of 3-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole?
The InChIKey is IUXZRDYWAXFXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS/c1-14-11-17(22(3,4)5)12-15(2)19(14)13-27-21-23-20(24-25-21)16-7-9-18(26-6)10-8-16/h7-12H,13H2,1-6H3,(H,23,24,25).
What are the key properties of 3-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole?
3-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole has a molecular weight of 381.55 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 7906400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).