4-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide

C8H14N4OS — CID 60864324

IUPAC4-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide
SMILESCCc1n[nH]c(=S)n1CCCC(N)=O
InChIInChI=1S/C8H14N4OS/c1-2-7-10-11-8(14)12(7)5-3-4-6(9)13/h2-5H2,1H3,(H2,9,13)(H,11,14)
InChIKeyYKEJINZBWFUZHY-UHFFFAOYSA-N
MW214.29 g/mol
LogP0.77
Rot. Bonds5

About 4-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide

4-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide (PubChem CID 60864324) has the molecular formula C8H14N4OS and a molecular weight of 214.29 g/mol. Its IUPAC name is 4-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide.

Molecular Properties

Compound Name4-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide
PubChem CID60864324
Molecular FormulaC8H14N4OS
Molecular Weight214.29 g/mol
Exact Mass214.09
IUPAC Name4-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide
SMILESCCc1n[nH]c(=S)n1CCCC(N)=O
InChIInChI=1S/C8H14N4OS/c1-2-7-10-11-8(14)12(7)5-3-4-6(9)13/h2-5H2,1H3,(H2,9,13)(H,11,14)
InChIKeyYKEJINZBWFUZHY-UHFFFAOYSA-N
XLogP0.77
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide?
The IUPAC name of 4-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide (CID 60864324) is 4-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide.
What is the SMILES notation for 4-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide?
The canonical SMILES for 4-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide is CCc1n[nH]c(=S)n1CCCC(N)=O.
What is the InChIKey of 4-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide?
The InChIKey is YKEJINZBWFUZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4OS/c1-2-7-10-11-8(14)12(7)5-3-4-6(9)13/h2-5H2,1H3,(H2,9,13)(H,11,14).
What are the key properties of 4-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide?
4-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide has a molecular weight of 214.29 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide is sourced from PubChem (CID 60864324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).