4-methyl-3,5-bis[[(2R)-1,1,1-trifluoropropan-2-yl]sulfanyl]-1,2,4-triazole

C9H11F6N3S2 — CID 97235912

IUPAC4-methyl-3,5-bis[[(2R)-1,1,1-trifluoropropan-2-yl]sulfanyl]-1,2,4-triazole
SMILESC[C@@H](Sc1nnc(S[C@H](C)C(F)(F)F)n1C)C(F)(F)F
InChIInChI=1S/C9H11F6N3S2/c1-4(8(10,11)12)19-6-16-17-7(18(6)3)20-5(2)9(13,14)15/h4-5H,1-3H3/t4-,5-/m1/s1
InChIKeyXOYHBQOKRUXDJP-RFZPGFLSSA-N
MW339.33 g/mol
LogP3.90
Rot. Bonds4

About 4-methyl-3,5-bis[[(2R)-1,1,1-trifluoropropan-2-yl]sulfanyl]-1,2,4-triazole

4-methyl-3,5-bis[[(2R)-1,1,1-trifluoropropan-2-yl]sulfanyl]-1,2,4-triazole (PubChem CID 97235912) has the molecular formula C9H11F6N3S2 and a molecular weight of 339.33 g/mol. Its IUPAC name is 4-methyl-3,5-bis[[(2R)-1,1,1-trifluoropropan-2-yl]sulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3,5-bis[[(2R)-1,1,1-trifluoropropan-2-yl]sulfanyl]-1,2,4-triazole
PubChem CID97235912
Molecular FormulaC9H11F6N3S2
Molecular Weight339.33 g/mol
Exact Mass339.03
IUPAC Name4-methyl-3,5-bis[[(2R)-1,1,1-trifluoropropan-2-yl]sulfanyl]-1,2,4-triazole
SMILESC[C@@H](Sc1nnc(S[C@H](C)C(F)(F)F)n1C)C(F)(F)F
InChIInChI=1S/C9H11F6N3S2/c1-4(8(10,11)12)19-6-16-17-7(18(6)3)20-5(2)9(13,14)15/h4-5H,1-3H3/t4-,5-/m1/s1
InChIKeyXOYHBQOKRUXDJP-RFZPGFLSSA-N
XLogP3.90
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-methyl-3,5-bis[[(2R)-1,1,1-trifluoropropan-2-yl]sulfanyl]-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3,5-bis[[(2R)-1,1,1-trifluoropropan-2-yl]sulfanyl]-1,2,4-triazole?
The IUPAC name of 4-methyl-3,5-bis[[(2R)-1,1,1-trifluoropropan-2-yl]sulfanyl]-1,2,4-triazole (CID 97235912) is 4-methyl-3,5-bis[[(2R)-1,1,1-trifluoropropan-2-yl]sulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3,5-bis[[(2R)-1,1,1-trifluoropropan-2-yl]sulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-methyl-3,5-bis[[(2R)-1,1,1-trifluoropropan-2-yl]sulfanyl]-1,2,4-triazole is C[C@@H](Sc1nnc(S[C@H](C)C(F)(F)F)n1C)C(F)(F)F.
What is the InChIKey of 4-methyl-3,5-bis[[(2R)-1,1,1-trifluoropropan-2-yl]sulfanyl]-1,2,4-triazole?
The InChIKey is XOYHBQOKRUXDJP-RFZPGFLSSA-N. The full InChI is InChI=1S/C9H11F6N3S2/c1-4(8(10,11)12)19-6-16-17-7(18(6)3)20-5(2)9(13,14)15/h4-5H,1-3H3/t4-,5-/m1/s1.
What are the key properties of 4-methyl-3,5-bis[[(2R)-1,1,1-trifluoropropan-2-yl]sulfanyl]-1,2,4-triazole?
4-methyl-3,5-bis[[(2R)-1,1,1-trifluoropropan-2-yl]sulfanyl]-1,2,4-triazole has a molecular weight of 339.33 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3,5-bis[[(2R)-1,1,1-trifluoropropan-2-yl]sulfanyl]-1,2,4-triazole is sourced from PubChem (CID 97235912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).