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

C22H21N3O3S — CID 2046039

IUPAC4-(4-ethoxyphenyl)-3-(furan-2-yl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCOc1ccc(-n2c(SCc3cccc(OC)c3)nnc2-c2ccco2)cc1
InChIInChI=1S/C22H21N3O3S/c1-3-27-18-11-9-17(10-12-18)25-21(20-8-5-13-28-20)23-24-22(25)29-15-16-6-4-7-19(14-16)26-2/h4-14H,3,15H2,1-2H3
InChIKeyGJTNTIYHHWVECE-UHFFFAOYSA-N
MW407.50 g/mol
LogP5.23
Rot. Bonds8

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

4-(4-ethoxyphenyl)-3-(furan-2-yl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 2046039) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)-3-(furan-2-yl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-(4-ethoxyphenyl)-3-(furan-2-yl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID2046039
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name4-(4-ethoxyphenyl)-3-(furan-2-yl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCOc1ccc(-n2c(SCc3cccc(OC)c3)nnc2-c2ccco2)cc1
InChIInChI=1S/C22H21N3O3S/c1-3-27-18-11-9-17(10-12-18)25-21(20-8-5-13-28-20)23-24-22(25)29-15-16-6-4-7-19(14-16)26-2/h4-14H,3,15H2,1-2H3
InChIKeyGJTNTIYHHWVECE-UHFFFAOYSA-N
XLogP5.23
TPSA62.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.50
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(4-tert-butylphenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole
CID 2048331
3-[(4-tert-butylphenyl)methylsulfanyl]-5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazole
CID 4210425
3-(3-ethoxyphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 3818982
4-(4-ethoxyphenyl)-3-ethylsulfanyl-5-(3-methoxyphenyl)-1,2,4-triazole
CID 2087868
[3-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 90488227
4-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 24718358
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
N-[(4-fluorophenyl)methyl]-3-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 90488219
4-(4-ethoxyphenyl)-3-(3-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 7571326
methyl 2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2521065
3-[4-(4-ethoxyphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 112775176
4-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide
CID 24718330

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyphenyl)-3-(furan-2-yl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-(4-ethoxyphenyl)-3-(furan-2-yl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole (CID 2046039) is 4-(4-ethoxyphenyl)-3-(furan-2-yl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-(4-ethoxyphenyl)-3-(furan-2-yl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-(4-ethoxyphenyl)-3-(furan-2-yl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole is CCOc1ccc(-n2c(SCc3cccc(OC)c3)nnc2-c2ccco2)cc1.
What is the InChIKey of 4-(4-ethoxyphenyl)-3-(furan-2-yl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is GJTNTIYHHWVECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-3-27-18-11-9-17(10-12-18)25-21(20-8-5-13-28-20)23-24-22(25)29-15-16-6-4-7-19(14-16)26-2/h4-14H,3,15H2,1-2H3.
What are the key properties of 4-(4-ethoxyphenyl)-3-(furan-2-yl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole?
4-(4-ethoxyphenyl)-3-(furan-2-yl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 407.50 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyphenyl)-3-(furan-2-yl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 2046039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).