2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide

C25H23N5O3S — CID 3529311

IUPAC2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)NCc3ccco3)nnc2-c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C25H23N5O3S/c1-2-32-18-11-9-17(10-12-18)30-24(21-15-26-22-8-4-3-7-20(21)22)28-29-25(30)34-16-23(31)27-14-19-6-5-13-33-19/h3-13,15,26H,2,14,16H2,1H3,(H,27,31)
InChIKeyJMDVJJWSZFRHHO-UHFFFAOYSA-N
MW473.56 g/mol
LogP4.82
Rot. Bonds9

About 2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide

2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 3529311) has the molecular formula C25H23N5O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is 2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
PubChem CID3529311
Molecular FormulaC25H23N5O3S
Molecular Weight473.56 g/mol
Exact Mass473.15
IUPAC Name2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)NCc3ccco3)nnc2-c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C25H23N5O3S/c1-2-32-18-11-9-17(10-12-18)30-24(21-15-26-22-8-4-3-7-20(21)22)28-29-25(30)34-16-23(31)27-14-19-6-5-13-33-19/h3-13,15,26H,2,14,16H2,1H3,(H,27,31)
InChIKeyJMDVJJWSZFRHHO-UHFFFAOYSA-N
XLogP4.82
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (CID 3529311) is 2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is CCOc1ccc(-n2c(SCC(=O)NCc3ccco3)nnc2-c2c[nH]c3ccccc23)cc1.
What is the InChIKey of 2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is JMDVJJWSZFRHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3S/c1-2-32-18-11-9-17(10-12-18)30-24(21-15-26-22-8-4-3-7-20(21)22)28-29-25(30)34-16-23(31)27-14-19-6-5-13-33-19/h3-13,15,26H,2,14,16H2,1H3,(H,27,31).
What are the key properties of 2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 473.56 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 3529311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).