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

C12H16N4OS2 — CID 34231417

IUPACN-butyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCCNC(=O)Cn1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C12H16N4OS2/c1-2-3-6-13-10(17)8-16-11(14-15-12(16)18)9-5-4-7-19-9/h4-5,7H,2-3,6,8H2,1H3,(H,13,17)(H,15,18)
InChIKeyVYIKDXGZEHQXKE-UHFFFAOYSA-N
MW296.42 g/mol
LogP2.59
Rot. Bonds6

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

N-butyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide (PubChem CID 34231417) has the molecular formula C12H16N4OS2 and a molecular weight of 296.42 g/mol. Its IUPAC name is N-butyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound NameN-butyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
PubChem CID34231417
Molecular FormulaC12H16N4OS2
Molecular Weight296.42 g/mol
Exact Mass296.08
IUPAC NameN-butyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCCNC(=O)Cn1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C12H16N4OS2/c1-2-3-6-13-10(17)8-16-11(14-15-12(16)18)9-5-4-7-19-9/h4-5,7H,2-3,6,8H2,1H3,(H,13,17)(H,15,18)
InChIKeyVYIKDXGZEHQXKE-UHFFFAOYSA-N
XLogP2.59
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 52.59
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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Related Compounds

4-hexyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 2366372
N-[2-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)ethyl]-2-thiophenecarboxamide
CID 852641
N-[2-(4-allyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)ethyl]-2-thiophenecarboxamide
CID 852642
N-[(4-ethyl-5-mercapto-4H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide
CID 852647
N-[(4-allyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)methyl]-2-thiophenecarboxamide
CID 852648
N-[1-(4-ethyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)ethyl]-2-thiophenecarboxamide
CID 11842305
N-[1-(4-allyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)ethyl]-2-thiophenecarboxamide
CID 11842306
4-Ethyl-5-thiophen-2-yl-4H-[1,2,4]triazole-3-thiol
CID 736525
N-[2-(4-ethyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)ethyl]-2-thiophenecarboxamide
CID 852640
N-[(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)methyl]-2-thiophenecarboxamide
CID 852651
N-[1-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)ethyl]-2-thiophenecarboxamide
CID 11842307
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 17480395

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
The IUPAC name of N-butyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide (CID 34231417) is N-butyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for N-butyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for N-butyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide is CCCCNC(=O)Cn1c(-c2cccs2)n[nH]c1=S.
What is the InChIKey of N-butyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
The InChIKey is VYIKDXGZEHQXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS2/c1-2-3-6-13-10(17)8-16-11(14-15-12(16)18)9-5-4-7-19-9/h4-5,7H,2-3,6,8H2,1H3,(H,13,17)(H,15,18).
What are the key properties of N-butyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
N-butyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide has a molecular weight of 296.42 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 34231417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).