3-(2-amino-1-thiophen-3-ylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

C13H20N4OS2 — CID 62884432

IUPAC3-(2-amino-1-thiophen-3-ylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SC(c2ccsc2)C(N)CC)n[nH]c1=O
InChIInChI=1S/C13H20N4OS2/c1-3-6-17-12(18)15-16-13(17)20-11(10(14)4-2)9-5-7-19-8-9/h5,7-8,10-11H,3-4,6,14H2,1-2H3,(H,15,18)
InChIKeyZVXJGYQVCPZQQA-UHFFFAOYSA-N
MW312.46 g/mol
LogP2.61
Rot. Bonds7

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

3-(2-amino-1-thiophen-3-ylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 62884432) has the molecular formula C13H20N4OS2 and a molecular weight of 312.46 g/mol. Its IUPAC name is 3-(2-amino-1-thiophen-3-ylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-amino-1-thiophen-3-ylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID62884432
Molecular FormulaC13H20N4OS2
Molecular Weight312.46 g/mol
Exact Mass312.11
IUPAC Name3-(2-amino-1-thiophen-3-ylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SC(c2ccsc2)C(N)CC)n[nH]c1=O
InChIInChI=1S/C13H20N4OS2/c1-3-6-17-12(18)15-16-13(17)20-11(10(14)4-2)9-5-7-19-8-9/h5,7-8,10-11H,3-4,6,14H2,1-2H3,(H,15,18)
InChIKeyZVXJGYQVCPZQQA-UHFFFAOYSA-N
XLogP2.61
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 52.61
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-ylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-amino-1-thiophen-3-ylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 62884432) is 3-(2-amino-1-thiophen-3-ylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-amino-1-thiophen-3-ylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-amino-1-thiophen-3-ylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SC(c2ccsc2)C(N)CC)n[nH]c1=O.
What is the InChIKey of 3-(2-amino-1-thiophen-3-ylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is ZVXJGYQVCPZQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS2/c1-3-6-17-12(18)15-16-13(17)20-11(10(14)4-2)9-5-7-19-8-9/h5,7-8,10-11H,3-4,6,14H2,1-2H3,(H,15,18).
What are the key properties of 3-(2-amino-1-thiophen-3-ylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-(2-amino-1-thiophen-3-ylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 312.46 g/mol, XLogP of 2.61, 7 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-ylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62884432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).