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

C21H20N4O4S — CID 663339

IUPACN-(2-ethoxyphenyl)-2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccccc1NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccco1
InChIInChI=1S/C21H20N4O4S/c1-2-27-17-9-4-3-8-16(17)22-19(26)14-30-21-24-23-20(18-10-6-12-29-18)25(21)13-15-7-5-11-28-15/h3-12H,2,13-14H2,1H3,(H,22,26)
InChIKeyZEZVXDDHYXHEGD-UHFFFAOYSA-N
MW424.48 g/mol
LogP4.31
Rot. Bonds9

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

N-(2-ethoxyphenyl)-2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 663339) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID663339
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC NameN-(2-ethoxyphenyl)-2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccccc1NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccco1
InChIInChI=1S/C21H20N4O4S/c1-2-27-17-9-4-3-8-16(17)22-19(26)14-30-21-24-23-20(18-10-6-12-29-18)25(21)13-15-7-5-11-28-15/h3-12H,2,13-14H2,1H3,(H,22,26)
InChIKeyZEZVXDDHYXHEGD-UHFFFAOYSA-N
XLogP4.31
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-ethoxyphenyl)-2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 663339) is N-(2-ethoxyphenyl)-2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-ethoxyphenyl)-2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1ccccc1NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccco1.
What is the InChIKey of N-(2-ethoxyphenyl)-2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ZEZVXDDHYXHEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-2-27-17-9-4-3-8-16(17)22-19(26)14-30-21-24-23-20(18-10-6-12-29-18)25(21)13-15-7-5-11-28-15/h3-12H,2,13-14H2,1H3,(H,22,26).
What are the key properties of N-(2-ethoxyphenyl)-2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-ethoxyphenyl)-2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 424.48 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 663339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).