N-heptan-2-yl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide

C15H22N4OS2 — CID 46571169

IUPACN-heptan-2-yl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCCCC(C)NC(=O)Cn1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C15H22N4OS2/c1-3-4-5-7-11(2)16-13(20)10-19-14(17-18-15(19)21)12-8-6-9-22-12/h6,8-9,11H,3-5,7,10H2,1-2H3,(H,16,20)(H,18,21)
InChIKeyVYMKNSDXFRFLSO-UHFFFAOYSA-N
MW338.50 g/mol
LogP3.75
Rot. Bonds8

About N-heptan-2-yl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide

N-heptan-2-yl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide (PubChem CID 46571169) has the molecular formula C15H22N4OS2 and a molecular weight of 338.50 g/mol. Its IUPAC name is N-heptan-2-yl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound NameN-heptan-2-yl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
PubChem CID46571169
Molecular FormulaC15H22N4OS2
Molecular Weight338.50 g/mol
Exact Mass338.12
IUPAC NameN-heptan-2-yl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCCCC(C)NC(=O)Cn1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C15H22N4OS2/c1-3-4-5-7-11(2)16-13(20)10-19-14(17-18-15(19)21)12-8-6-9-22-12/h6,8-9,11H,3-5,7,10H2,1-2H3,(H,16,20)(H,18,21)
InChIKeyVYMKNSDXFRFLSO-UHFFFAOYSA-N
XLogP3.75
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-heptan-2-yl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
The IUPAC name of N-heptan-2-yl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide (CID 46571169) is N-heptan-2-yl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for N-heptan-2-yl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for N-heptan-2-yl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide is CCCCCC(C)NC(=O)Cn1c(-c2cccs2)n[nH]c1=S.
What is the InChIKey of N-heptan-2-yl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
The InChIKey is VYMKNSDXFRFLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4OS2/c1-3-4-5-7-11(2)16-13(20)10-19-14(17-18-15(19)21)12-8-6-9-22-12/h6,8-9,11H,3-5,7,10H2,1-2H3,(H,16,20)(H,18,21).
What are the key properties of N-heptan-2-yl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
N-heptan-2-yl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide has a molecular weight of 338.50 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptan-2-yl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 46571169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).