2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide

C18H20N4O3S — CID 17410478

IUPAC2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
SMILESCc1occc1-c1nnc(SCC(=O)NCCOc2ccccc2)n1C
InChIInChI=1S/C18H20N4O3S/c1-13-15(8-10-24-13)17-20-21-18(22(17)2)26-12-16(23)19-9-11-25-14-6-4-3-5-7-14/h3-8,10H,9,11-12H2,1-2H3,(H,19,23)
InChIKeyNOIWYSXOLMANST-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.67
Rot. Bonds8

About 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide

2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide (PubChem CID 17410478) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide.

Molecular Properties

Compound Name2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
PubChem CID17410478
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Name2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
SMILESCc1occc1-c1nnc(SCC(=O)NCCOc2ccccc2)n1C
InChIInChI=1S/C18H20N4O3S/c1-13-15(8-10-24-13)17-20-21-18(22(17)2)26-12-16(23)19-9-11-25-14-6-4-3-5-7-14/h3-8,10H,9,11-12H2,1-2H3,(H,19,23)
InChIKeyNOIWYSXOLMANST-UHFFFAOYSA-N
XLogP2.67
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 40772680
2-[[5-(5-bromo-2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
CID 135590046
N-[2-(2-methoxyphenyl)ethyl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8807165
N-[(2-fluorophenyl)methyl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8807267
N-[2-(4-chlorophenoxy)ethyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9343145
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 78909549
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenoxyphenyl)ethanone
CID 38834289
ethyl 2-[4-methyl-5-[2-oxo-2-(2-phenoxyethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 17489237
N-[2-(2-methoxyphenoxy)ethyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40750135
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30055103
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8807034
N-(5-chloro-2-pyridinyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4818053

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide?
The IUPAC name of 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide (CID 17410478) is 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide.
What is the SMILES notation for 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide?
The canonical SMILES for 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide is Cc1occc1-c1nnc(SCC(=O)NCCOc2ccccc2)n1C.
What is the InChIKey of 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide?
The InChIKey is NOIWYSXOLMANST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-13-15(8-10-24-13)17-20-21-18(22(17)2)26-12-16(23)19-9-11-25-14-6-4-3-5-7-14/h3-8,10H,9,11-12H2,1-2H3,(H,19,23).
What are the key properties of 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide?
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide has a molecular weight of 372.45 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide is sourced from PubChem (CID 17410478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).