3-[(4-tert-butylphenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole

C25H27N3O2S — CID 2048331

IUPAC3-[(4-tert-butylphenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole
SMILESCCOc1ccc(-n2c(SCc3ccc(C(C)(C)C)cc3)nnc2-c2ccco2)cc1
InChIInChI=1S/C25H27N3O2S/c1-5-29-21-14-12-20(13-15-21)28-23(22-7-6-16-30-22)26-27-24(28)31-17-18-8-10-19(11-9-18)25(2,3)4/h6-16H,5,17H2,1-4H3
InChIKeyWQVOTFZZDFOBMS-UHFFFAOYSA-N
MW433.58 g/mol
LogP6.52
Rot. Bonds7

About 3-[(4-tert-butylphenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole

3-[(4-tert-butylphenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole (PubChem CID 2048331) has the molecular formula C25H27N3O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole
PubChem CID2048331
Molecular FormulaC25H27N3O2S
Molecular Weight433.58 g/mol
Exact Mass433.18
IUPAC Name3-[(4-tert-butylphenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole
SMILESCCOc1ccc(-n2c(SCc3ccc(C(C)(C)C)cc3)nnc2-c2ccco2)cc1
InChIInChI=1S/C25H27N3O2S/c1-5-29-21-14-12-20(13-15-21)28-23(22-7-6-16-30-22)26-27-24(28)31-17-18-8-10-19(11-9-18)25(2,3)4/h6-16H,5,17H2,1-4H3
InChIKeyWQVOTFZZDFOBMS-UHFFFAOYSA-N
XLogP6.52
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.58
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-tert-butylphenyl)methylsulfanyl]-5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazole
CID 4210425
4-(4-ethoxyphenyl)-3-(furan-2-yl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 2046039
3-[(4-tert-butylphenyl)methylsulfanyl]-5-(4-ethoxyphenyl)-1,2,4-triazol-4-amine
CID 3771171
4-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 24718358
3-[(4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazole
CID 7112522
3-[(4-bromophenyl)methylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole
CID 555677
2-[[4-(4-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 23831147
4-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide
CID 24718330
4-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 46134563
2-[[5-(4-tert-butylphenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 16541208
N-cycloheptyl-2-[[4-(4-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23744070
4-[5-benzylsulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]pyridine
CID 4014314

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole?
The IUPAC name of 3-[(4-tert-butylphenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole (CID 2048331) is 3-[(4-tert-butylphenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 3-[(4-tert-butylphenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole?
The canonical SMILES for 3-[(4-tert-butylphenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole is CCOc1ccc(-n2c(SCc3ccc(C(C)(C)C)cc3)nnc2-c2ccco2)cc1.
What is the InChIKey of 3-[(4-tert-butylphenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole?
The InChIKey is WQVOTFZZDFOBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2S/c1-5-29-21-14-12-20(13-15-21)28-23(22-7-6-16-30-22)26-27-24(28)31-17-18-8-10-19(11-9-18)25(2,3)4/h6-16H,5,17H2,1-4H3.
What are the key properties of 3-[(4-tert-butylphenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole?
3-[(4-tert-butylphenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole has a molecular weight of 433.58 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 2048331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).