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

C19H28N4O3S — CID 55882670

IUPAC2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylbutoxy)ethyl]acetamide
SMILESCC(C)CCOCCNC(=O)CSc1nnc(C2CC2)n1Cc1ccco1
InChIInChI=1S/C19H28N4O3S/c1-14(2)7-10-25-11-8-20-17(24)13-27-19-22-21-18(15-5-6-15)23(19)12-16-4-3-9-26-16/h3-4,9,14-15H,5-8,10-13H2,1-2H3,(H,20,24)
InChIKeyYNJREGCAZDWGTC-UHFFFAOYSA-N
MW392.53 g/mol
LogP3.07
Rot. Bonds12

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

2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylbutoxy)ethyl]acetamide (PubChem CID 55882670) has the molecular formula C19H28N4O3S and a molecular weight of 392.53 g/mol. Its IUPAC name is 2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylbutoxy)ethyl]acetamide.

Molecular Properties

Compound Name2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylbutoxy)ethyl]acetamide
PubChem CID55882670
Molecular FormulaC19H28N4O3S
Molecular Weight392.53 g/mol
Exact Mass392.19
IUPAC Name2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylbutoxy)ethyl]acetamide
SMILESCC(C)CCOCCNC(=O)CSc1nnc(C2CC2)n1Cc1ccco1
InChIInChI=1S/C19H28N4O3S/c1-14(2)7-10-25-11-8-20-17(24)13-27-19-22-21-18(15-5-6-15)23(19)12-16-4-3-9-26-16/h3-4,9,14-15H,5-8,10-13H2,1-2H3,(H,20,24)
InChIKeyYNJREGCAZDWGTC-UHFFFAOYSA-N
XLogP3.07
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 18128987
N-(4-butan-2-ylphenyl)-2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112785909
2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethyl)acetamide
CID 78764170
1-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 78764705
2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluoro-3-methylphenyl)methyl]acetamide
CID 31248777
2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 78764172
2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 18128997
2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 17489291
N-cyclopropyl-2-[[2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]acetamide
CID 51209289
N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24523646
2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
CID 46518966
4-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzamide
CID 78764169

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylbutoxy)ethyl]acetamide?
The IUPAC name of 2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylbutoxy)ethyl]acetamide (CID 55882670) is 2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylbutoxy)ethyl]acetamide.
What is the SMILES notation for 2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylbutoxy)ethyl]acetamide?
The canonical SMILES for 2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylbutoxy)ethyl]acetamide is CC(C)CCOCCNC(=O)CSc1nnc(C2CC2)n1Cc1ccco1.
What is the InChIKey of 2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylbutoxy)ethyl]acetamide?
The InChIKey is YNJREGCAZDWGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3S/c1-14(2)7-10-25-11-8-20-17(24)13-27-19-22-21-18(15-5-6-15)23(19)12-16-4-3-9-26-16/h3-4,9,14-15H,5-8,10-13H2,1-2H3,(H,20,24).
What are the key properties of 2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylbutoxy)ethyl]acetamide?
2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylbutoxy)ethyl]acetamide has a molecular weight of 392.53 g/mol, XLogP of 3.07, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylbutoxy)ethyl]acetamide is sourced from PubChem (CID 55882670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).