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

C10H17F3N4OS — CID 62882503

IUPAC3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SC(C(N)CC)C(F)(F)F)n[nH]c1=O
InChIInChI=1S/C10H17F3N4OS/c1-3-5-17-8(18)15-16-9(17)19-7(6(14)4-2)10(11,12)13/h6-7H,3-5,14H2,1-2H3,(H,15,18)
InChIKeyPVZVMYYKCCMYDD-UHFFFAOYSA-N
MW298.33 g/mol
LogP1.74
Rot. Bonds6

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

3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 62882503) 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-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID62882503
Molecular FormulaC10H17F3N4OS
Molecular Weight298.33 g/mol
Exact Mass298.11
IUPAC Name3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SC(C(N)CC)C(F)(F)F)n[nH]c1=O
InChIInChI=1S/C10H17F3N4OS/c1-3-5-17-8(18)15-16-9(17)19-7(6(14)4-2)10(11,12)13/h6-7H,3-5,14H2,1-2H3,(H,15,18)
InChIKeyPVZVMYYKCCMYDD-UHFFFAOYSA-N
XLogP1.74
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 51.74
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-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 62882503) is 3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SC(C(N)CC)C(F)(F)F)n[nH]c1=O.
What is the InChIKey of 3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is PVZVMYYKCCMYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N4OS/c1-3-5-17-8(18)15-16-9(17)19-7(6(14)4-2)10(11,12)13/h6-7H,3-5,14H2,1-2H3,(H,15,18).
What are the key properties of 3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 298.33 g/mol, XLogP of 1.74, 6 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-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62882503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).