3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

C9H15F3N4OS — CID 62882504

IUPAC3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SC(C(C)N)C(F)(F)F)n[nH]c1=O
InChIInChI=1S/C9H15F3N4OS/c1-3-4-16-7(17)14-15-8(16)18-6(5(2)13)9(10,11)12/h5-6H,3-4,13H2,1-2H3,(H,14,17)
InChIKeyBQCPDLRRGOWROO-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.35
Rot. Bonds5

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

3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 62882504) has the molecular formula C9H15F3N4OS and a molecular weight of 284.31 g/mol. Its IUPAC name is 3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID62882504
Molecular FormulaC9H15F3N4OS
Molecular Weight284.31 g/mol
Exact Mass284.09
IUPAC Name3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SC(C(C)N)C(F)(F)F)n[nH]c1=O
InChIInChI=1S/C9H15F3N4OS/c1-3-4-16-7(17)14-15-8(16)18-6(5(2)13)9(10,11)12/h5-6H,3-4,13H2,1-2H3,(H,14,17)
InChIKeyBQCPDLRRGOWROO-UHFFFAOYSA-N
XLogP1.35
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 62882504) is 3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SC(C(C)N)C(F)(F)F)n[nH]c1=O.
What is the InChIKey of 3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is BQCPDLRRGOWROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4OS/c1-3-4-16-7(17)14-15-8(16)18-6(5(2)13)9(10,11)12/h5-6H,3-4,13H2,1-2H3,(H,14,17).
What are the key properties of 3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 284.31 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62882504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).