N-[4-(difluoromethylsulfonyl)phenyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C14H14F2N4O3S2 — CID 24571967

IUPACN-[4-(difluoromethylsulfonyl)phenyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1cnnc1SCC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C14H14F2N4O3S2/c1-2-7-20-9-17-19-14(20)24-8-12(21)18-10-3-5-11(6-4-10)25(22,23)13(15)16/h2-6,9,13H,1,7-8H2,(H,18,21)
InChIKeyLTBJTRGMJLTEJY-UHFFFAOYSA-N
MW388.42 g/mol
LogP2.19
Rot. Bonds8

About N-[4-(difluoromethylsulfonyl)phenyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[4-(difluoromethylsulfonyl)phenyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 24571967) has the molecular formula C14H14F2N4O3S2 and a molecular weight of 388.42 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfonyl)phenyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfonyl)phenyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID24571967
Molecular FormulaC14H14F2N4O3S2
Molecular Weight388.42 g/mol
Exact Mass388.05
IUPAC NameN-[4-(difluoromethylsulfonyl)phenyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1cnnc1SCC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C14H14F2N4O3S2/c1-2-7-20-9-17-19-14(20)24-8-12(21)18-10-3-5-11(6-4-10)25(22,23)13(15)16/h2-6,9,13H,1,7-8H2,(H,18,21)
InChIKeyLTBJTRGMJLTEJY-UHFFFAOYSA-N
XLogP2.19
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfonyl)phenyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[4-(difluoromethylsulfonyl)phenyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 24571967) is N-[4-(difluoromethylsulfonyl)phenyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[4-(difluoromethylsulfonyl)phenyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[4-(difluoromethylsulfonyl)phenyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1cnnc1SCC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of N-[4-(difluoromethylsulfonyl)phenyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is LTBJTRGMJLTEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N4O3S2/c1-2-7-20-9-17-19-14(20)24-8-12(21)18-10-3-5-11(6-4-10)25(22,23)13(15)16/h2-6,9,13H,1,7-8H2,(H,18,21).
What are the key properties of N-[4-(difluoromethylsulfonyl)phenyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[4-(difluoromethylsulfonyl)phenyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 388.42 g/mol, XLogP of 2.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfonyl)phenyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 24571967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).