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

C11H10F3N5OS — CID 106748806

IUPAC3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESNc1cnc(C(F)(F)F)cc1Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C11H10F3N5OS/c12-11(13,14)8-3-7(6(15)4-16-8)21-10-18-17-9(20)19(10)5-1-2-5/h3-5H,1-2,15H2,(H,17,20)
InChIKeyPFNOTCXTANWUER-UHFFFAOYSA-N
MW317.30 g/mol
LogP2.05
Rot. Bonds3

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

3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 106748806) has the molecular formula C11H10F3N5OS and a molecular weight of 317.30 g/mol. Its IUPAC name is 3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID106748806
Molecular FormulaC11H10F3N5OS
Molecular Weight317.30 g/mol
Exact Mass317.06
IUPAC Name3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESNc1cnc(C(F)(F)F)cc1Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C11H10F3N5OS/c12-11(13,14)8-3-7(6(15)4-16-8)21-10-18-17-9(20)19(10)5-1-2-5/h3-5H,1-2,15H2,(H,17,20)
InChIKeyPFNOTCXTANWUER-UHFFFAOYSA-N
XLogP2.05
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 52.05
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-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 106748806) is 3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one is Nc1cnc(C(F)(F)F)cc1Sc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is PFNOTCXTANWUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N5OS/c12-11(13,14)8-3-7(6(15)4-16-8)21-10-18-17-9(20)19(10)5-1-2-5/h3-5H,1-2,15H2,(H,17,20).
What are the key properties of 3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 317.30 g/mol, XLogP of 2.05, 3 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-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 106748806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).