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

C8H13F3N4OS — CID 55128993

IUPAC3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SC(CN)C(F)(F)F)n[nH]c1=O
InChIInChI=1S/C8H13F3N4OS/c1-2-3-15-6(16)13-14-7(15)17-5(4-12)8(9,10)11/h5H,2-4,12H2,1H3,(H,13,16)
InChIKeyCBTIOKJHFPQTGN-UHFFFAOYSA-N
MW270.28 g/mol
LogP0.96
Rot. Bonds5

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

3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 55128993) has the molecular formula C8H13F3N4OS and a molecular weight of 270.28 g/mol. Its IUPAC name is 3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID55128993
Molecular FormulaC8H13F3N4OS
Molecular Weight270.28 g/mol
Exact Mass270.08
IUPAC Name3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SC(CN)C(F)(F)F)n[nH]c1=O
InChIInChI=1S/C8H13F3N4OS/c1-2-3-15-6(16)13-14-7(15)17-5(4-12)8(9,10)11/h5H,2-4,12H2,1H3,(H,13,16)
InChIKeyCBTIOKJHFPQTGN-UHFFFAOYSA-N
XLogP0.96
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.96
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-trifluoropropan-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 55128993) is 3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SC(CN)C(F)(F)F)n[nH]c1=O.
What is the InChIKey of 3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is CBTIOKJHFPQTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4OS/c1-2-3-15-6(16)13-14-7(15)17-5(4-12)8(9,10)11/h5H,2-4,12H2,1H3,(H,13,16).
What are the key properties of 3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 270.28 g/mol, XLogP of 0.96, 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-trifluoropropan-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 55128993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).