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

C15H18F2N4O3S2 — CID 24649351

IUPAC2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfonyl)phenyl]acetamide
SMILESCC(C)(C)c1nc(SCC(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)n[nH]1
InChIInChI=1S/C15H18F2N4O3S2/c1-15(2,3)12-19-14(21-20-12)25-8-11(22)18-9-4-6-10(7-5-9)26(23,24)13(16)17/h4-7,13H,8H2,1-3H3,(H,18,22)(H,19,20,21)
InChIKeyOKISDPKLTIAMKF-UHFFFAOYSA-N
MW404.46 g/mol
LogP2.83
Rot. Bonds6

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

2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfonyl)phenyl]acetamide (PubChem CID 24649351) has the molecular formula C15H18F2N4O3S2 and a molecular weight of 404.46 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfonyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfonyl)phenyl]acetamide
PubChem CID24649351
Molecular FormulaC15H18F2N4O3S2
Molecular Weight404.46 g/mol
Exact Mass404.08
IUPAC Name2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfonyl)phenyl]acetamide
SMILESCC(C)(C)c1nc(SCC(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)n[nH]1
InChIInChI=1S/C15H18F2N4O3S2/c1-15(2,3)12-19-14(21-20-12)25-8-11(22)18-9-4-6-10(7-5-9)26(23,24)13(16)17/h4-7,13H,8H2,1-3H3,(H,18,22)(H,19,20,21)
InChIKeyOKISDPKLTIAMKF-UHFFFAOYSA-N
XLogP2.83
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfonyl)phenyl]acetamide?
The IUPAC name of 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfonyl)phenyl]acetamide (CID 24649351) is 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfonyl)phenyl]acetamide.
What is the SMILES notation for 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfonyl)phenyl]acetamide?
The canonical SMILES for 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfonyl)phenyl]acetamide is CC(C)(C)c1nc(SCC(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)n[nH]1.
What is the InChIKey of 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfonyl)phenyl]acetamide?
The InChIKey is OKISDPKLTIAMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N4O3S2/c1-15(2,3)12-19-14(21-20-12)25-8-11(22)18-9-4-6-10(7-5-9)26(23,24)13(16)17/h4-7,13H,8H2,1-3H3,(H,18,22)(H,19,20,21).
What are the key properties of 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfonyl)phenyl]acetamide?
2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfonyl)phenyl]acetamide has a molecular weight of 404.46 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfonyl)phenyl]acetamide is sourced from PubChem (CID 24649351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).