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

C13H14F2N4O3S2 — CID 24600628

IUPACN-[4-(difluoromethylsulfonyl)phenyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCc1nc(SCC(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)n[nH]1
InChIInChI=1S/C13H14F2N4O3S2/c1-2-10-17-13(19-18-10)23-7-11(20)16-8-3-5-9(6-4-8)24(21,22)12(14)15/h3-6,12H,2,7H2,1H3,(H,16,20)(H,17,18,19)
InChIKeyWLZDVWLPYCBWHQ-UHFFFAOYSA-N
MW376.41 g/mol
LogP2.09
Rot. Bonds7

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

N-[4-(difluoromethylsulfonyl)phenyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 24600628) has the molecular formula C13H14F2N4O3S2 and a molecular weight of 376.41 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfonyl)phenyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfonyl)phenyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID24600628
Molecular FormulaC13H14F2N4O3S2
Molecular Weight376.41 g/mol
Exact Mass376.05
IUPAC NameN-[4-(difluoromethylsulfonyl)phenyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCc1nc(SCC(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)n[nH]1
InChIInChI=1S/C13H14F2N4O3S2/c1-2-10-17-13(19-18-10)23-7-11(20)16-8-3-5-9(6-4-8)24(21,22)12(14)15/h3-6,12H,2,7H2,1H3,(H,16,20)(H,17,18,19)
InChIKeyWLZDVWLPYCBWHQ-UHFFFAOYSA-N
XLogP2.09
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfonyl)phenyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[4-(difluoromethylsulfonyl)phenyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 24600628) is N-[4-(difluoromethylsulfonyl)phenyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[4-(difluoromethylsulfonyl)phenyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[4-(difluoromethylsulfonyl)phenyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCc1nc(SCC(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)n[nH]1.
What is the InChIKey of N-[4-(difluoromethylsulfonyl)phenyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is WLZDVWLPYCBWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4O3S2/c1-2-10-17-13(19-18-10)23-7-11(20)16-8-3-5-9(6-4-8)24(21,22)12(14)15/h3-6,12H,2,7H2,1H3,(H,16,20)(H,17,18,19).
What are the key properties of N-[4-(difluoromethylsulfonyl)phenyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[4-(difluoromethylsulfonyl)phenyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 376.41 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfonyl)phenyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 24600628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).