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

C7H11F3N4OS — CID 62883903

IUPAC3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SC(CN)C(F)(F)F)n[nH]c1=O
InChIInChI=1S/C7H11F3N4OS/c1-2-14-5(15)12-13-6(14)16-4(3-11)7(8,9)10/h4H,2-3,11H2,1H3,(H,12,15)
InChIKeyOONXLPILBBMKHQ-UHFFFAOYSA-N
MW256.25 g/mol
LogP0.57
Rot. Bonds4

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

3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 62883903) has the molecular formula C7H11F3N4OS and a molecular weight of 256.25 g/mol. Its IUPAC name is 3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID62883903
Molecular FormulaC7H11F3N4OS
Molecular Weight256.25 g/mol
Exact Mass256.06
IUPAC Name3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SC(CN)C(F)(F)F)n[nH]c1=O
InChIInChI=1S/C7H11F3N4OS/c1-2-14-5(15)12-13-6(14)16-4(3-11)7(8,9)10/h4H,2-3,11H2,1H3,(H,12,15)
InChIKeyOONXLPILBBMKHQ-UHFFFAOYSA-N
XLogP0.57
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.57
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-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (CID 62883903) is 3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(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-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is OONXLPILBBMKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N4OS/c1-2-14-5(15)12-13-6(14)16-4(3-11)7(8,9)10/h4H,2-3,11H2,1H3,(H,12,15).
What are the key properties of 3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 256.25 g/mol, XLogP of 0.57, 4 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-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62883903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).