2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide

C15H20N4O2S2 — CID 8523055

IUPAC2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
SMILESC=CCN(Cc1cccs1)C(=O)CSc1n[nH]c(=O)n1CCC
InChIInChI=1S/C15H20N4O2S2/c1-3-7-18(10-12-6-5-9-22-12)13(20)11-23-15-17-16-14(21)19(15)8-4-2/h3,5-6,9H,1,4,7-8,10-11H2,2H3,(H,16,21)
InChIKeySCGDNYTXQCIDNH-UHFFFAOYSA-N
MW352.49 g/mol
LogP2.35
Rot. Bonds9

About 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide

2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 8523055) has the molecular formula C15H20N4O2S2 and a molecular weight of 352.49 g/mol. Its IUPAC name is 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
PubChem CID8523055
Molecular FormulaC15H20N4O2S2
Molecular Weight352.49 g/mol
Exact Mass352.10
IUPAC Name2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
SMILESC=CCN(Cc1cccs1)C(=O)CSc1n[nH]c(=O)n1CCC
InChIInChI=1S/C15H20N4O2S2/c1-3-7-18(10-12-6-5-9-22-12)13(20)11-23-15-17-16-14(21)19(15)8-4-2/h3,5-6,9H,1,4,7-8,10-11H2,2H3,(H,16,21)
InChIKeySCGDNYTXQCIDNH-UHFFFAOYSA-N
XLogP2.35
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide (CID 8523055) is 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide is C=CCN(Cc1cccs1)C(=O)CSc1n[nH]c(=O)n1CCC.
What is the InChIKey of 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is SCGDNYTXQCIDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S2/c1-3-7-18(10-12-6-5-9-22-12)13(20)11-23-15-17-16-14(21)19(15)8-4-2/h3,5-6,9H,1,4,7-8,10-11H2,2H3,(H,16,21).
What are the key properties of 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide?
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 352.49 g/mol, XLogP of 2.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 8523055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).