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

C22H20N4O4S — CID 3213776

IUPACN-(4-acetylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)cc1
InChIInChI=1S/C22H20N4O4S/c1-14(27)16-5-7-17(8-6-16)23-20(28)13-31-22-25-24-21(19-9-11-29-15(19)2)26(22)12-18-4-3-10-30-18/h3-11H,12-13H2,1-2H3,(H,23,28)
InChIKeyGRZDJCMOKSXERZ-UHFFFAOYSA-N
MW436.49 g/mol
LogP4.42
Rot. Bonds8

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

N-(4-acetylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3213776) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3213776
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC NameN-(4-acetylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)cc1
InChIInChI=1S/C22H20N4O4S/c1-14(27)16-5-7-17(8-6-16)23-20(28)13-31-22-25-24-21(19-9-11-29-15(19)2)26(22)12-18-4-3-10-30-18/h3-11H,12-13H2,1-2H3,(H,23,28)
InChIKeyGRZDJCMOKSXERZ-UHFFFAOYSA-N
XLogP4.42
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-acetylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3213776) is N-(4-acetylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-acetylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is GRZDJCMOKSXERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-14(27)16-5-7-17(8-6-16)23-20(28)13-31-22-25-24-21(19-9-11-29-15(19)2)26(22)12-18-4-3-10-30-18/h3-11H,12-13H2,1-2H3,(H,23,28).
What are the key properties of N-(4-acetylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-acetylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 436.49 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3213776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).