N-(2,4-difluorophenyl)-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C16H18F2N4OS — CID 19717259

IUPACN-(2,4-difluorophenyl)-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1C(C)C
InChIInChI=1S/C16H18F2N4OS/c1-4-7-22-15(10(2)3)20-21-16(22)24-9-14(23)19-13-6-5-11(17)8-12(13)18/h4-6,8,10H,1,7,9H2,2-3H3,(H,19,23)
InChIKeyIRXVHTGAJDDDCB-UHFFFAOYSA-N
MW352.41 g/mol
LogP3.60
Rot. Bonds7

About N-(2,4-difluorophenyl)-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(2,4-difluorophenyl)-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 19717259) has the molecular formula C16H18F2N4OS and a molecular weight of 352.41 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID19717259
Molecular FormulaC16H18F2N4OS
Molecular Weight352.41 g/mol
Exact Mass352.12
IUPAC NameN-(2,4-difluorophenyl)-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1C(C)C
InChIInChI=1S/C16H18F2N4OS/c1-4-7-22-15(10(2)3)20-21-16(22)24-9-14(23)19-13-6-5-11(17)8-12(13)18/h4-6,8,10H,1,7,9H2,2-3H3,(H,19,23)
InChIKeyIRXVHTGAJDDDCB-UHFFFAOYSA-N
XLogP3.60
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 19635690
N-(2,4-difluorophenyl)-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2419810
N-(4-bromo-2-fluorophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869264
2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 19635712
2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19635702
N-(2,4-difluorophenyl)-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19733350
2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 19640988
N-(3-methylphenyl)-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19717216
N-(4-bromophenyl)-2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19635680
N-(4-acetylphenyl)-2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19635708
N-(2-bromo-4-fluorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43870274
N-(2,4-difluorophenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 45352925

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,4-difluorophenyl)-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 19717259) is N-(2,4-difluorophenyl)-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,4-difluorophenyl)-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1C(C)C.
What is the InChIKey of N-(2,4-difluorophenyl)-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is IRXVHTGAJDDDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4OS/c1-4-7-22-15(10(2)3)20-21-16(22)24-9-14(23)19-13-6-5-11(17)8-12(13)18/h4-6,8,10H,1,7,9H2,2-3H3,(H,19,23).
What are the key properties of N-(2,4-difluorophenyl)-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(2,4-difluorophenyl)-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 352.41 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 19717259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).