2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide

C12H13F2N5OS2 — CID 2603852

IUPAC2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
SMILESCc1nnc(SCC(=O)Nc2ccc(SC(F)F)cc2)n1N
InChIInChI=1S/C12H13F2N5OS2/c1-7-17-18-12(19(7)15)21-6-10(20)16-8-2-4-9(5-3-8)22-11(13)14/h2-5,11H,6,15H2,1H3,(H,16,20)
InChIKeySAGHSLAXUVKVOV-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.35
Rot. Bonds6

About 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide

2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide (PubChem CID 2603852) has the molecular formula C12H13F2N5OS2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
PubChem CID2603852
Molecular FormulaC12H13F2N5OS2
Molecular Weight345.40 g/mol
Exact Mass345.05
IUPAC Name2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
SMILESCc1nnc(SCC(=O)Nc2ccc(SC(F)F)cc2)n1N
InChIInChI=1S/C12H13F2N5OS2/c1-7-17-18-12(19(7)15)21-6-10(20)16-8-2-4-9(5-3-8)22-11(13)14/h2-5,11H,6,15H2,1H3,(H,16,20)
InChIKeySAGHSLAXUVKVOV-UHFFFAOYSA-N
XLogP2.35
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 ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide?
The IUPAC name of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide (CID 2603852) is 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide.
What is the SMILES notation for 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide?
The canonical SMILES for 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide is Cc1nnc(SCC(=O)Nc2ccc(SC(F)F)cc2)n1N.
What is the InChIKey of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide?
The InChIKey is SAGHSLAXUVKVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N5OS2/c1-7-17-18-12(19(7)15)21-6-10(20)16-8-2-4-9(5-3-8)22-11(13)14/h2-5,11H,6,15H2,1H3,(H,16,20).
What are the key properties of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide?
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide has a molecular weight of 345.40 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide is sourced from PubChem (CID 2603852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).