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

C11H11F2N5OS2 — CID 7977859

IUPAC2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
SMILESNn1cnnc1SCC(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C11H11F2N5OS2/c12-10(13)21-8-3-1-7(2-4-8)16-9(19)5-20-11-17-15-6-18(11)14/h1-4,6,10H,5,14H2,(H,16,19)
InChIKeyADEWDNWRHKVJJL-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.04
Rot. Bonds6

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

2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide (PubChem CID 7977859) has the molecular formula C11H11F2N5OS2 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
PubChem CID7977859
Molecular FormulaC11H11F2N5OS2
Molecular Weight331.37 g/mol
Exact Mass331.04
IUPAC Name2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
SMILESNn1cnnc1SCC(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C11H11F2N5OS2/c12-10(13)21-8-3-1-7(2-4-8)16-9(19)5-20-11-17-15-6-18(11)14/h1-4,6,10H,5,14H2,(H,16,19)
InChIKeyADEWDNWRHKVJJL-UHFFFAOYSA-N
XLogP2.04
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide?
The IUPAC name of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide (CID 7977859) is 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide.
What is the SMILES notation for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide?
The canonical SMILES for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide is Nn1cnnc1SCC(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide?
The InChIKey is ADEWDNWRHKVJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N5OS2/c12-10(13)21-8-3-1-7(2-4-8)16-9(19)5-20-11-17-15-6-18(11)14/h1-4,6,10H,5,14H2,(H,16,19).
What are the key properties of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide?
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide has a molecular weight of 331.37 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide is sourced from PubChem (CID 7977859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).