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

C12H18N4OS2 — CID 62883916

IUPAC3-(2-amino-1-thiophen-3-ylpropyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SC(c2ccsc2)C(C)N)n[nH]c1=O
InChIInChI=1S/C12H18N4OS2/c1-3-5-16-11(17)14-15-12(16)19-10(8(2)13)9-4-6-18-7-9/h4,6-8,10H,3,5,13H2,1-2H3,(H,14,17)
InChIKeyQAQFVTGRQGGQQD-UHFFFAOYSA-N
MW298.44 g/mol
LogP2.22
Rot. Bonds6

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

3-(2-amino-1-thiophen-3-ylpropyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 62883916) has the molecular formula C12H18N4OS2 and a molecular weight of 298.44 g/mol. Its IUPAC name is 3-(2-amino-1-thiophen-3-ylpropyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-amino-1-thiophen-3-ylpropyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID62883916
Molecular FormulaC12H18N4OS2
Molecular Weight298.44 g/mol
Exact Mass298.09
IUPAC Name3-(2-amino-1-thiophen-3-ylpropyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SC(c2ccsc2)C(C)N)n[nH]c1=O
InChIInChI=1S/C12H18N4OS2/c1-3-5-16-11(17)14-15-12(16)19-10(8(2)13)9-4-6-18-7-9/h4,6-8,10H,3,5,13H2,1-2H3,(H,14,17)
InChIKeyQAQFVTGRQGGQQD-UHFFFAOYSA-N
XLogP2.22
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.44
LogP ≤ 52.22
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-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-amino-1-thiophen-3-ylpropyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 62883916) is 3-(2-amino-1-thiophen-3-ylpropyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-amino-1-thiophen-3-ylpropyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-amino-1-thiophen-3-ylpropyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SC(c2ccsc2)C(C)N)n[nH]c1=O.
What is the InChIKey of 3-(2-amino-1-thiophen-3-ylpropyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is QAQFVTGRQGGQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS2/c1-3-5-16-11(17)14-15-12(16)19-10(8(2)13)9-4-6-18-7-9/h4,6-8,10H,3,5,13H2,1-2H3,(H,14,17).
What are the key properties of 3-(2-amino-1-thiophen-3-ylpropyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-(2-amino-1-thiophen-3-ylpropyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 298.44 g/mol, XLogP of 2.22, 6 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-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62883916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).