3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one

C9H8F3N5OS — CID 106748803

IUPAC3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2cc(C(F)(F)F)ncc2N)n[nH]c1=O
InChIInChI=1S/C9H8F3N5OS/c1-17-7(18)15-16-8(17)19-5-2-6(9(10,11)12)14-3-4(5)13/h2-3H,13H2,1H3,(H,15,18)
InChIKeyIBDNNFXFZLJOOX-UHFFFAOYSA-N
MW291.26 g/mol
LogP1.26
Rot. Bonds2

About 3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one

3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 106748803) has the molecular formula C9H8F3N5OS and a molecular weight of 291.26 g/mol. Its IUPAC name is 3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID106748803
Molecular FormulaC9H8F3N5OS
Molecular Weight291.26 g/mol
Exact Mass291.04
IUPAC Name3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2cc(C(F)(F)F)ncc2N)n[nH]c1=O
InChIInChI=1S/C9H8F3N5OS/c1-17-7(18)15-16-8(17)19-5-2-6(9(10,11)12)14-3-4(5)13/h2-3H,13H2,1H3,(H,15,18)
InChIKeyIBDNNFXFZLJOOX-UHFFFAOYSA-N
XLogP1.26
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 106748803) is 3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(Sc2cc(C(F)(F)F)ncc2N)n[nH]c1=O.
What is the InChIKey of 3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is IBDNNFXFZLJOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N5OS/c1-17-7(18)15-16-8(17)19-5-2-6(9(10,11)12)14-3-4(5)13/h2-3H,13H2,1H3,(H,15,18).
What are the key properties of 3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 291.26 g/mol, XLogP of 1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 106748803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).