3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

C10H17F3N4OS — CID 62883400

IUPAC3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCCC(N)C(Sc1n[nH]c(=O)n1C(C)C)C(F)(F)F
InChIInChI=1S/C10H17F3N4OS/c1-4-6(14)7(10(11,12)13)19-9-16-15-8(18)17(9)5(2)3/h5-7H,4,14H2,1-3H3,(H,15,18)
InChIKeyXNHREZQIFNCDFI-UHFFFAOYSA-N
MW298.33 g/mol
LogP1.91
Rot. Bonds5

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

3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 62883400) has the molecular formula C10H17F3N4OS and a molecular weight of 298.33 g/mol. Its IUPAC name is 3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID62883400
Molecular FormulaC10H17F3N4OS
Molecular Weight298.33 g/mol
Exact Mass298.11
IUPAC Name3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCCC(N)C(Sc1n[nH]c(=O)n1C(C)C)C(F)(F)F
InChIInChI=1S/C10H17F3N4OS/c1-4-6(14)7(10(11,12)13)19-9-16-15-8(18)17(9)5(2)3/h5-7H,4,14H2,1-3H3,(H,15,18)
InChIKeyXNHREZQIFNCDFI-UHFFFAOYSA-N
XLogP1.91
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 51.91
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-trifluoropentan-2-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 62883400) is 3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is CCC(N)C(Sc1n[nH]c(=O)n1C(C)C)C(F)(F)F.
What is the InChIKey of 3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is XNHREZQIFNCDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N4OS/c1-4-6(14)7(10(11,12)13)19-9-16-15-8(18)17(9)5(2)3/h5-7H,4,14H2,1-3H3,(H,15,18).
What are the key properties of 3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 298.33 g/mol, XLogP of 1.91, 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-trifluoropentan-2-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62883400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).