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

C17H20N4O3S — CID 647252

IUPACN,N-diethyl-2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(CC)C(=O)CSc1nnc(-c2ccco2)n1Cc1ccco1
InChIInChI=1S/C17H20N4O3S/c1-3-20(4-2)15(22)12-25-17-19-18-16(14-8-6-10-24-14)21(17)11-13-7-5-9-23-13/h5-10H,3-4,11-12H2,1-2H3
InChIKeyWGSWCYFJMNESHI-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.14
Rot. Bonds8

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

N,N-diethyl-2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 647252) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is N,N-diethyl-2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID647252
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC NameN,N-diethyl-2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(CC)C(=O)CSc1nnc(-c2ccco2)n1Cc1ccco1
InChIInChI=1S/C17H20N4O3S/c1-3-20(4-2)15(22)12-25-17-19-18-16(14-8-6-10-24-14)21(17)11-13-7-5-9-23-13/h5-10H,3-4,11-12H2,1-2H3
InChIKeyWGSWCYFJMNESHI-UHFFFAOYSA-N
XLogP3.14
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N,N-diethyl-2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 647252) is N,N-diethyl-2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N,N-diethyl-2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCN(CC)C(=O)CSc1nnc(-c2ccco2)n1Cc1ccco1.
What is the InChIKey of N,N-diethyl-2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is WGSWCYFJMNESHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-3-20(4-2)15(22)12-25-17-19-18-16(14-8-6-10-24-14)21(17)11-13-7-5-9-23-13/h5-10H,3-4,11-12H2,1-2H3.
What are the key properties of N,N-diethyl-2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N,N-diethyl-2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 360.44 g/mol, XLogP of 3.14, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 647252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).