2-(2,5-dimethylfuran-3-yl)-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide

C16H24N4O2S — CID 102558596

IUPAC2-(2,5-dimethylfuran-3-yl)-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide
SMILESCc1cc(C(C)C(=O)NCCn2c(C(C)C)n[nH]c2=S)c(C)o1
InChIInChI=1S/C16H24N4O2S/c1-9(2)14-18-19-16(23)20(14)7-6-17-15(21)11(4)13-8-10(3)22-12(13)5/h8-9,11H,6-7H2,1-5H3,(H,17,21)(H,19,23)
InChIKeyJBYGUWNUIHNHBN-UHFFFAOYSA-N
MW336.46 g/mol
LogP3.19
Rot. Bonds6

About 2-(2,5-dimethylfuran-3-yl)-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide

2-(2,5-dimethylfuran-3-yl)-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide (PubChem CID 102558596) has the molecular formula C16H24N4O2S and a molecular weight of 336.46 g/mol. Its IUPAC name is 2-(2,5-dimethylfuran-3-yl)-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide.

Molecular Properties

Compound Name2-(2,5-dimethylfuran-3-yl)-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide
PubChem CID102558596
Molecular FormulaC16H24N4O2S
Molecular Weight336.46 g/mol
Exact Mass336.16
IUPAC Name2-(2,5-dimethylfuran-3-yl)-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide
SMILESCc1cc(C(C)C(=O)NCCn2c(C(C)C)n[nH]c2=S)c(C)o1
InChIInChI=1S/C16H24N4O2S/c1-9(2)14-18-19-16(23)20(14)7-6-17-15(21)11(4)13-8-10(3)22-12(13)5/h8-9,11H,6-7H2,1-5H3,(H,17,21)(H,19,23)
InChIKeyJBYGUWNUIHNHBN-UHFFFAOYSA-N
XLogP3.19
TPSA75.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylfuran-3-yl)-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide?
The IUPAC name of 2-(2,5-dimethylfuran-3-yl)-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide (CID 102558596) is 2-(2,5-dimethylfuran-3-yl)-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide.
What is the SMILES notation for 2-(2,5-dimethylfuran-3-yl)-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide?
The canonical SMILES for 2-(2,5-dimethylfuran-3-yl)-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide is Cc1cc(C(C)C(=O)NCCn2c(C(C)C)n[nH]c2=S)c(C)o1.
What is the InChIKey of 2-(2,5-dimethylfuran-3-yl)-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide?
The InChIKey is JBYGUWNUIHNHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2S/c1-9(2)14-18-19-16(23)20(14)7-6-17-15(21)11(4)13-8-10(3)22-12(13)5/h8-9,11H,6-7H2,1-5H3,(H,17,21)(H,19,23).
What are the key properties of 2-(2,5-dimethylfuran-3-yl)-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide?
2-(2,5-dimethylfuran-3-yl)-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide has a molecular weight of 336.46 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylfuran-3-yl)-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide is sourced from PubChem (CID 102558596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).