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

C20H18F2N4O2S — CID 3827013

IUPACN-(3,4-difluorophenyl)-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(F)c(F)c2)nnc1-c1cccc(OC)c1
InChIInChI=1S/C20H18F2N4O2S/c1-3-9-26-19(13-5-4-6-15(10-13)28-2)24-25-20(26)29-12-18(27)23-14-7-8-16(21)17(22)11-14/h3-8,10-11H,1,9,12H2,2H3,(H,23,27)
InChIKeyWYKDQZCSJWQYLN-UHFFFAOYSA-N
MW416.45 g/mol
LogP4.15
Rot. Bonds8

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

N-(3,4-difluorophenyl)-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3827013) has the molecular formula C20H18F2N4O2S and a molecular weight of 416.45 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3827013
Molecular FormulaC20H18F2N4O2S
Molecular Weight416.45 g/mol
Exact Mass416.11
IUPAC NameN-(3,4-difluorophenyl)-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(F)c(F)c2)nnc1-c1cccc(OC)c1
InChIInChI=1S/C20H18F2N4O2S/c1-3-9-26-19(13-5-4-6-15(10-13)28-2)24-25-20(26)29-12-18(27)23-14-7-8-16(21)17(22)11-14/h3-8,10-11H,1,9,12H2,2H3,(H,23,27)
InChIKeyWYKDQZCSJWQYLN-UHFFFAOYSA-N
XLogP4.15
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-fluoro-4-methylphenyl)-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3976567
N-(3,4-difluorophenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2042490
N-(4-methoxyphenyl)-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3960106
2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 19730688
N-(4-bromophenyl)-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3475683
N-(1,3-benzodioxol-5-yl)-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2042400
N-(3,4-difluorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43870296
N-(3,4-dimethoxyphenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1264549
N-(2-ethyl-6-methylphenyl)-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1037781
2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 17301729
N-(3-methoxyphenyl)-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19720318
2-[[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide
CID 34772626

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,4-difluorophenyl)-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3827013) is N-(3,4-difluorophenyl)-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,4-difluorophenyl)-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ccc(F)c(F)c2)nnc1-c1cccc(OC)c1.
What is the InChIKey of N-(3,4-difluorophenyl)-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is WYKDQZCSJWQYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O2S/c1-3-9-26-19(13-5-4-6-15(10-13)28-2)24-25-20(26)29-12-18(27)23-14-7-8-16(21)17(22)11-14/h3-8,10-11H,1,9,12H2,2H3,(H,23,27).
What are the key properties of N-(3,4-difluorophenyl)-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3,4-difluorophenyl)-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 416.45 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3827013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).