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

C21H20N4O4S — CID 644610

IUPACN-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(COc2ccccc2)n1Cc1ccco1)NCc1ccco1
InChIInChI=1S/C21H20N4O4S/c26-20(22-12-17-8-4-10-27-17)15-30-21-24-23-19(14-29-16-6-2-1-3-7-16)25(21)13-18-9-5-11-28-18/h1-11H,12-15H2,(H,22,26)
InChIKeyTYVHUMIIWNNPJR-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.50
Rot. Bonds10

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

N-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 644610) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID644610
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC NameN-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(COc2ccccc2)n1Cc1ccco1)NCc1ccco1
InChIInChI=1S/C21H20N4O4S/c26-20(22-12-17-8-4-10-27-17)15-30-21-24-23-19(14-29-16-6-2-1-3-7-16)25(21)13-18-9-5-11-28-18/h1-11H,12-15H2,(H,22,26)
InChIKeyTYVHUMIIWNNPJR-UHFFFAOYSA-N
XLogP3.50
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 644610) is N-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(COc2ccccc2)n1Cc1ccco1)NCc1ccco1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is TYVHUMIIWNNPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c26-20(22-12-17-8-4-10-27-17)15-30-21-24-23-19(14-29-16-6-2-1-3-7-16)25(21)13-18-9-5-11-28-18/h1-11H,12-15H2,(H,22,26).
What are the key properties of N-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 424.48 g/mol, XLogP of 3.50, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 644610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).