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

C18H22N4O3S — CID 654558

IUPAC2-[[4-butyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCCCCn1c(SCC(=O)NCc2ccco2)nnc1-c1ccoc1C
InChIInChI=1S/C18H22N4O3S/c1-3-4-8-22-17(15-7-10-24-13(15)2)20-21-18(22)26-12-16(23)19-11-14-6-5-9-25-14/h5-7,9-10H,3-4,8,11-12H2,1-2H3,(H,19,23)
InChIKeyXDNJVLBRMYHSFC-UHFFFAOYSA-N
MW374.47 g/mol
LogP3.65
Rot. Bonds9

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

2-[[4-butyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 654558) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 2-[[4-butyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[4-butyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
PubChem CID654558
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name2-[[4-butyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCCCCn1c(SCC(=O)NCc2ccco2)nnc1-c1ccoc1C
InChIInChI=1S/C18H22N4O3S/c1-3-4-8-22-17(15-7-10-24-13(15)2)20-21-18(22)26-12-16(23)19-11-14-6-5-9-25-14/h5-7,9-10H,3-4,8,11-12H2,1-2H3,(H,19,23)
InChIKeyXDNJVLBRMYHSFC-UHFFFAOYSA-N
XLogP3.65
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-butyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide with MolForge

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Related Compounds

2-(5-Furan-2-yl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-morpholin-4-yl-ethanone
CID 857112
4-Ethyl-3-(2-furyl)-5-((3-methoxybenzyl)thio)-4H-1,2,4-triazole
CID 662913
Cinnamyl 5-(2-furyl)-4-methyl-4H-1,2,4-triazol-3-YL sulfide
CID 1987920
2-{[4-(2-furylmethyl)-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 829924
2-[[4-(Furan-2-ylmethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 857158
2-(4-Ethyl-5-furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-morpholin-4-yl-ethanone
CID 857603
1-Azepan-1-yl-2-(5-furan-2-yl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 860181
N-(1,3-benzodioxol-5-ylmethyl)-2-{[4-ethyl-5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 1071851
N-Cyclopentyl-2-[5-furan-2-yl-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 3181289
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 4791375
N-cyclopropyl-2-[[5-(furan-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6465049
2-{[4-ethyl-5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 6498042

Frequently Asked Questions

What is the IUPAC name of 2-[[4-butyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[4-butyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (CID 654558) is 2-[[4-butyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[4-butyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[4-butyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is CCCCn1c(SCC(=O)NCc2ccco2)nnc1-c1ccoc1C.
What is the InChIKey of 2-[[4-butyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is XDNJVLBRMYHSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-3-4-8-22-17(15-7-10-24-13(15)2)20-21-18(22)26-12-16(23)19-11-14-6-5-9-25-14/h5-7,9-10H,3-4,8,11-12H2,1-2H3,(H,19,23).
What are the key properties of 2-[[4-butyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
2-[[4-butyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 374.47 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-butyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 654558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).