3-(2-amino-1-thiophen-3-ylpropyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one

C11H16N4OS2 — CID 62882489

IUPAC3-(2-amino-1-thiophen-3-ylpropyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SC(c2ccsc2)C(C)N)n[nH]c1=O
InChIInChI=1S/C11H16N4OS2/c1-3-15-10(16)13-14-11(15)18-9(7(2)12)8-4-5-17-6-8/h4-7,9H,3,12H2,1-2H3,(H,13,16)
InChIKeyBWTYKUCBVAGQEP-UHFFFAOYSA-N
MW284.41 g/mol
LogP1.83
Rot. Bonds5

About 3-(2-amino-1-thiophen-3-ylpropyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one

3-(2-amino-1-thiophen-3-ylpropyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 62882489) has the molecular formula C11H16N4OS2 and a molecular weight of 284.41 g/mol. Its IUPAC name is 3-(2-amino-1-thiophen-3-ylpropyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-amino-1-thiophen-3-ylpropyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID62882489
Molecular FormulaC11H16N4OS2
Molecular Weight284.41 g/mol
Exact Mass284.08
IUPAC Name3-(2-amino-1-thiophen-3-ylpropyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SC(c2ccsc2)C(C)N)n[nH]c1=O
InChIInChI=1S/C11H16N4OS2/c1-3-15-10(16)13-14-11(15)18-9(7(2)12)8-4-5-17-6-8/h4-7,9H,3,12H2,1-2H3,(H,13,16)
InChIKeyBWTYKUCBVAGQEP-UHFFFAOYSA-N
XLogP1.83
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1-thiophen-3-ylpropyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-amino-1-thiophen-3-ylpropyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (CID 62882489) is 3-(2-amino-1-thiophen-3-ylpropyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-amino-1-thiophen-3-ylpropyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-amino-1-thiophen-3-ylpropyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(SC(c2ccsc2)C(C)N)n[nH]c1=O.
What is the InChIKey of 3-(2-amino-1-thiophen-3-ylpropyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is BWTYKUCBVAGQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4OS2/c1-3-15-10(16)13-14-11(15)18-9(7(2)12)8-4-5-17-6-8/h4-7,9H,3,12H2,1-2H3,(H,13,16).
What are the key properties of 3-(2-amino-1-thiophen-3-ylpropyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
3-(2-amino-1-thiophen-3-ylpropyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 284.41 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1-thiophen-3-ylpropyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62882489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).