3-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

C11H15ClN4OS2 — CID 55129040

IUPAC3-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SC(CN)c2ccc(Cl)s2)n[nH]c1=O
InChIInChI=1S/C11H15ClN4OS2/c1-2-5-16-10(17)14-15-11(16)19-8(6-13)7-3-4-9(12)18-7/h3-4,8H,2,5-6,13H2,1H3,(H,14,17)
InChIKeyJAUAFYGNSLYQOU-UHFFFAOYSA-N
MW318.86 g/mol
LogP2.49
Rot. Bonds6

About 3-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

3-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 55129040) has the molecular formula C11H15ClN4OS2 and a molecular weight of 318.86 g/mol. Its IUPAC name is 3-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID55129040
Molecular FormulaC11H15ClN4OS2
Molecular Weight318.86 g/mol
Exact Mass318.04
IUPAC Name3-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SC(CN)c2ccc(Cl)s2)n[nH]c1=O
InChIInChI=1S/C11H15ClN4OS2/c1-2-5-16-10(17)14-15-11(16)19-8(6-13)7-3-4-9(12)18-7/h3-4,8H,2,5-6,13H2,1H3,(H,14,17)
InChIKeyJAUAFYGNSLYQOU-UHFFFAOYSA-N
XLogP2.49
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.86
LogP ≤ 52.49
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-(5-chlorothiophen-2-yl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 55129040) is 3-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SC(CN)c2ccc(Cl)s2)n[nH]c1=O.
What is the InChIKey of 3-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is JAUAFYGNSLYQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4OS2/c1-2-5-16-10(17)14-15-11(16)19-8(6-13)7-3-4-9(12)18-7/h3-4,8H,2,5-6,13H2,1H3,(H,14,17).
What are the key properties of 3-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 318.86 g/mol, XLogP of 2.49, 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-(5-chlorothiophen-2-yl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 55129040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).