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

C12H12F2N4O3S2 — CID 24600534

IUPACN-[4-(difluoromethylsulfonyl)phenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1nc(SCC(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)n[nH]1
InChIInChI=1S/C12H12F2N4O3S2/c1-7-15-12(18-17-7)22-6-10(19)16-8-2-4-9(5-3-8)23(20,21)11(13)14/h2-5,11H,6H2,1H3,(H,16,19)(H,15,17,18)
InChIKeyIVKCOCFXVPVKGD-UHFFFAOYSA-N
MW362.38 g/mol
LogP1.84
Rot. Bonds6

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

N-[4-(difluoromethylsulfonyl)phenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 24600534) has the molecular formula C12H12F2N4O3S2 and a molecular weight of 362.38 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfonyl)phenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfonyl)phenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID24600534
Molecular FormulaC12H12F2N4O3S2
Molecular Weight362.38 g/mol
Exact Mass362.03
IUPAC NameN-[4-(difluoromethylsulfonyl)phenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1nc(SCC(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)n[nH]1
InChIInChI=1S/C12H12F2N4O3S2/c1-7-15-12(18-17-7)22-6-10(19)16-8-2-4-9(5-3-8)23(20,21)11(13)14/h2-5,11H,6H2,1H3,(H,16,19)(H,15,17,18)
InChIKeyIVKCOCFXVPVKGD-UHFFFAOYSA-N
XLogP1.84
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 51.84
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-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[4-(difluoromethylsulfonyl)phenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 24600534) is N-[4-(difluoromethylsulfonyl)phenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[4-(difluoromethylsulfonyl)phenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[4-(difluoromethylsulfonyl)phenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1nc(SCC(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)n[nH]1.
What is the InChIKey of N-[4-(difluoromethylsulfonyl)phenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is IVKCOCFXVPVKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4O3S2/c1-7-15-12(18-17-7)22-6-10(19)16-8-2-4-9(5-3-8)23(20,21)11(13)14/h2-5,11H,6H2,1H3,(H,16,19)(H,15,17,18).
What are the key properties of N-[4-(difluoromethylsulfonyl)phenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[4-(difluoromethylsulfonyl)phenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 362.38 g/mol, XLogP of 1.84, 6 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-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 24600534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).