2-fluoro-N-[(5-phenacylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]benzamide

C21H19FN4O2S — CID 1262973

IUPAC2-fluoro-N-[(5-phenacylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]benzamide
SMILESC=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)c1ccccc1
InChIInChI=1S/C21H19FN4O2S/c1-2-12-26-19(13-23-20(28)16-10-6-7-11-17(16)22)24-25-21(26)29-14-18(27)15-8-4-3-5-9-15/h2-11H,1,12-14H2,(H,23,28)
InChIKeyMTCYPQLYSBLYMP-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.51
Rot. Bonds9

About 2-fluoro-N-[(5-phenacylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]benzamide

2-fluoro-N-[(5-phenacylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]benzamide (PubChem CID 1262973) has the molecular formula C21H19FN4O2S and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-fluoro-N-[(5-phenacylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(5-phenacylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]benzamide
PubChem CID1262973
Molecular FormulaC21H19FN4O2S
Molecular Weight410.47 g/mol
Exact Mass410.12
IUPAC Name2-fluoro-N-[(5-phenacylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]benzamide
SMILESC=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)c1ccccc1
InChIInChI=1S/C21H19FN4O2S/c1-2-12-26-19(13-23-20(28)16-10-6-7-11-17(16)22)24-25-21(26)29-14-18(27)15-8-4-3-5-9-15/h2-11H,1,12-14H2,(H,23,28)
InChIKeyMTCYPQLYSBLYMP-UHFFFAOYSA-N
XLogP3.51
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

4-chloro-N-[(5-phenacylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 3969546
4-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 126359645
2-fluoro-N-[[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126356879
2-fluoro-N-[[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126358433
2-fluoro-N-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2203295
N-[[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 6495386
2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 40558962
N-[[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 126369913
2-fluoro-N-[[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126360754
2-fluoro-N-[[4-(3-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 5052899
2-fluoro-N-[[5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2201462
N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126357819

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(5-phenacylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]benzamide?
The IUPAC name of 2-fluoro-N-[(5-phenacylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]benzamide (CID 1262973) is 2-fluoro-N-[(5-phenacylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[(5-phenacylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]benzamide?
The canonical SMILES for 2-fluoro-N-[(5-phenacylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]benzamide is C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)c1ccccc1.
What is the InChIKey of 2-fluoro-N-[(5-phenacylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]benzamide?
The InChIKey is MTCYPQLYSBLYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2S/c1-2-12-26-19(13-23-20(28)16-10-6-7-11-17(16)22)24-25-21(26)29-14-18(27)15-8-4-3-5-9-15/h2-11H,1,12-14H2,(H,23,28).
What are the key properties of 2-fluoro-N-[(5-phenacylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]benzamide?
2-fluoro-N-[(5-phenacylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]benzamide has a molecular weight of 410.47 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(5-phenacylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]benzamide is sourced from PubChem (CID 1262973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).