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

C13H12N4O2S2 — CID 24539605

IUPACN-(furan-2-ylmethyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
SMILESO=C(Cn1c(-c2cccs2)n[nH]c1=S)NCc1ccco1
InChIInChI=1S/C13H12N4O2S2/c18-11(14-7-9-3-1-5-19-9)8-17-12(15-16-13(17)20)10-4-2-6-21-10/h1-6H,7-8H2,(H,14,18)(H,16,20)
InChIKeyYFMGCGLUXDEADI-UHFFFAOYSA-N
MW320.40 g/mol
LogP2.58
Rot. Bonds5

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

N-(furan-2-ylmethyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide (PubChem CID 24539605) has the molecular formula C13H12N4O2S2 and a molecular weight of 320.40 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
PubChem CID24539605
Molecular FormulaC13H12N4O2S2
Molecular Weight320.40 g/mol
Exact Mass320.04
IUPAC NameN-(furan-2-ylmethyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
SMILESO=C(Cn1c(-c2cccs2)n[nH]c1=S)NCc1ccco1
InChIInChI=1S/C13H12N4O2S2/c18-11(14-7-9-3-1-5-19-9)8-17-12(15-16-13(17)20)10-4-2-6-21-10/h1-6H,7-8H2,(H,14,18)(H,16,20)
InChIKeyYFMGCGLUXDEADI-UHFFFAOYSA-N
XLogP2.58
TPSA75.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1H-benzimidazol-2-ylmethyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 18105191
N-(3-methylbutan-2-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 46666252
N-[4-[[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]methyl]phenyl]furan-2-carboxamide
CID 42018215
N-[2-(N-methylanilino)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 17450006
N-(6-methyl-2-pyridinyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 17425112
N-[2-(dimethylamino)-2-phenylethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 51273943
N-(4-anilinophenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 18269318
N'-benzyl-N'-phenyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetohydrazide
CID 39476748
2-(4-methoxyphenyl)-N'-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]acetohydrazide
CID 24553899
N-heptan-2-yl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 46571169
N-(2,4-dimethylphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 36704967
N-[(4-bromothiophen-2-yl)methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 55866474

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide (CID 24539605) is N-(furan-2-ylmethyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide is O=C(Cn1c(-c2cccs2)n[nH]c1=S)NCc1ccco1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
The InChIKey is YFMGCGLUXDEADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S2/c18-11(14-7-9-3-1-5-19-9)8-17-12(15-16-13(17)20)10-4-2-6-21-10/h1-6H,7-8H2,(H,14,18)(H,16,20).
What are the key properties of N-(furan-2-ylmethyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
N-(furan-2-ylmethyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide has a molecular weight of 320.40 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 24539605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).