(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]propanamide

C12H13F2N5OS2 — CID 8949135

IUPAC(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]propanamide
SMILESC[C@@H](Sc1nncn1N)C(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C12H13F2N5OS2/c1-7(21-12-18-16-6-19(12)15)10(20)17-8-2-4-9(5-3-8)22-11(13)14/h2-7,11H,15H2,1H3,(H,17,20)/t7-/m1/s1
InChIKeyQUXODMCAPRABQI-SSDOTTSWSA-N
MW345.40 g/mol
LogP2.43
Rot. Bonds6

About (2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]propanamide

(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]propanamide (PubChem CID 8949135) has the molecular formula C12H13F2N5OS2 and a molecular weight of 345.40 g/mol. Its IUPAC name is (2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]propanamide
PubChem CID8949135
Molecular FormulaC12H13F2N5OS2
Molecular Weight345.40 g/mol
Exact Mass345.05
IUPAC Name(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]propanamide
SMILESC[C@@H](Sc1nncn1N)C(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C12H13F2N5OS2/c1-7(21-12-18-16-6-19(12)15)10(20)17-8-2-4-9(5-3-8)22-11(13)14/h2-7,11H,15H2,1H3,(H,17,20)/t7-/m1/s1
InChIKeyQUXODMCAPRABQI-SSDOTTSWSA-N
XLogP2.43
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]propanamide?
The IUPAC name of (2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]propanamide (CID 8949135) is (2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]propanamide.
What is the SMILES notation for (2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]propanamide?
The canonical SMILES for (2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]propanamide is C[C@@H](Sc1nncn1N)C(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of (2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]propanamide?
The InChIKey is QUXODMCAPRABQI-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H13F2N5OS2/c1-7(21-12-18-16-6-19(12)15)10(20)17-8-2-4-9(5-3-8)22-11(13)14/h2-7,11H,15H2,1H3,(H,17,20)/t7-/m1/s1.
What are the key properties of (2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]propanamide?
(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]propanamide has a molecular weight of 345.40 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]propanamide is sourced from PubChem (CID 8949135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).