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

C11H11F2N5OS2 — CID 3997720

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
SMILESNc1nc(SCC(=O)Nc2ccc(SC(F)F)cc2)n[nH]1
InChIInChI=1S/C11H11F2N5OS2/c12-9(13)21-7-3-1-6(2-4-7)15-8(19)5-20-11-16-10(14)17-18-11/h1-4,9H,5H2,(H,15,19)(H3,14,16,17,18)
InChIKeyCYKGCVXBKAVIKE-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.43
Rot. Bonds6

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

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide (PubChem CID 3997720) has the molecular formula C11H11F2N5OS2 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
PubChem CID3997720
Molecular FormulaC11H11F2N5OS2
Molecular Weight331.37 g/mol
Exact Mass331.04
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
SMILESNc1nc(SCC(=O)Nc2ccc(SC(F)F)cc2)n[nH]1
InChIInChI=1S/C11H11F2N5OS2/c12-9(13)21-7-3-1-6(2-4-7)15-8(19)5-20-11-16-10(14)17-18-11/h1-4,9H,5H2,(H,15,19)(H3,14,16,17,18)
InChIKeyCYKGCVXBKAVIKE-UHFFFAOYSA-N
XLogP2.43
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide (CID 3997720) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide is Nc1nc(SCC(=O)Nc2ccc(SC(F)F)cc2)n[nH]1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide?
The InChIKey is CYKGCVXBKAVIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N5OS2/c12-9(13)21-7-3-1-6(2-4-7)15-8(19)5-20-11-16-10(14)17-18-11/h1-4,9H,5H2,(H,15,19)(H3,14,16,17,18).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide has a molecular weight of 331.37 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide is sourced from PubChem (CID 3997720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).