2-[[4-(furan-2-ylmethyl)-3-propan-2-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propylacetamide

C17H27N5O2S — CID 24587345

IUPAC2-[[4-(furan-2-ylmethyl)-3-propan-2-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propylacetamide
SMILESCCCNC(=O)CN(C)Cn1nc(C(C)C)n(Cc2ccco2)c1=S
InChIInChI=1S/C17H27N5O2S/c1-5-8-18-15(23)11-20(4)12-22-17(25)21(16(19-22)13(2)3)10-14-7-6-9-24-14/h6-7,9,13H,5,8,10-12H2,1-4H3,(H,18,23)
InChIKeyYQKREUNQXNXNTD-UHFFFAOYSA-N
MW365.50 g/mol
LogP2.59
Rot. Bonds9

About 2-[[4-(furan-2-ylmethyl)-3-propan-2-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propylacetamide

2-[[4-(furan-2-ylmethyl)-3-propan-2-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propylacetamide (PubChem CID 24587345) has the molecular formula C17H27N5O2S and a molecular weight of 365.50 g/mol. Its IUPAC name is 2-[[4-(furan-2-ylmethyl)-3-propan-2-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propylacetamide.

Molecular Properties

Compound Name2-[[4-(furan-2-ylmethyl)-3-propan-2-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propylacetamide
PubChem CID24587345
Molecular FormulaC17H27N5O2S
Molecular Weight365.50 g/mol
Exact Mass365.19
IUPAC Name2-[[4-(furan-2-ylmethyl)-3-propan-2-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propylacetamide
SMILESCCCNC(=O)CN(C)Cn1nc(C(C)C)n(Cc2ccco2)c1=S
InChIInChI=1S/C17H27N5O2S/c1-5-8-18-15(23)11-20(4)12-22-17(25)21(16(19-22)13(2)3)10-14-7-6-9-24-14/h6-7,9,13H,5,8,10-12H2,1-4H3,(H,18,23)
InChIKeyYQKREUNQXNXNTD-UHFFFAOYSA-N
XLogP2.59
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[4-(furan-2-ylmethyl)-3-propan-2-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(furan-2-ylmethyl)-3-propan-2-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propylacetamide?
The IUPAC name of 2-[[4-(furan-2-ylmethyl)-3-propan-2-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propylacetamide (CID 24587345) is 2-[[4-(furan-2-ylmethyl)-3-propan-2-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propylacetamide.
What is the SMILES notation for 2-[[4-(furan-2-ylmethyl)-3-propan-2-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propylacetamide?
The canonical SMILES for 2-[[4-(furan-2-ylmethyl)-3-propan-2-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propylacetamide is CCCNC(=O)CN(C)Cn1nc(C(C)C)n(Cc2ccco2)c1=S.
What is the InChIKey of 2-[[4-(furan-2-ylmethyl)-3-propan-2-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propylacetamide?
The InChIKey is YQKREUNQXNXNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2S/c1-5-8-18-15(23)11-20(4)12-22-17(25)21(16(19-22)13(2)3)10-14-7-6-9-24-14/h6-7,9,13H,5,8,10-12H2,1-4H3,(H,18,23).
What are the key properties of 2-[[4-(furan-2-ylmethyl)-3-propan-2-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propylacetamide?
2-[[4-(furan-2-ylmethyl)-3-propan-2-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propylacetamide has a molecular weight of 365.50 g/mol, XLogP of 2.59, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(furan-2-ylmethyl)-3-propan-2-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propylacetamide is sourced from PubChem (CID 24587345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).