N-(3-fluoro-4-methylphenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H17FN4O2S — CID 1045572

IUPACN-(3-fluoro-4-methylphenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(C)c(F)c2)nnc1-c1ccco1
InChIInChI=1S/C18H17FN4O2S/c1-3-8-23-17(15-5-4-9-25-15)21-22-18(23)26-11-16(24)20-13-7-6-12(2)14(19)10-13/h3-7,9-10H,1,8,11H2,2H3,(H,20,24)
InChIKeyZEYHPNOQSATZAE-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.90
Rot. Bonds7

About N-(3-fluoro-4-methylphenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-fluoro-4-methylphenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1045572) has the molecular formula C18H17FN4O2S and a molecular weight of 372.43 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1045572
Molecular FormulaC18H17FN4O2S
Molecular Weight372.43 g/mol
Exact Mass372.11
IUPAC NameN-(3-fluoro-4-methylphenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(C)c(F)c2)nnc1-c1ccco1
InChIInChI=1S/C18H17FN4O2S/c1-3-8-23-17(15-5-4-9-25-15)21-22-18(23)26-11-16(24)20-13-7-6-12(2)14(19)10-13/h3-7,9-10H,1,8,11H2,2H3,(H,20,24)
InChIKeyZEYHPNOQSATZAE-UHFFFAOYSA-N
XLogP3.90
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.90
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

2-((4-Allyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL)sulfanyl)-N-(2,3-dihydro-1,4-benzodioxin-6-YL)acetamide
CID 662541
N-(4-Chloro-2-methoxy-5-methylphenyl)-2-{[4-ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 1264900
N-(9-Ethyl-9H-carbazol-3-YL)-2-{[4-ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 1890961
N-(3,4-Dimethoxyphenyl)-2-{[4-ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 1979919
2-(5-Furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-phenyl-acetamide
CID 1083047
4-benzyl-3-(benzylsulfanyl)-5-(furan-2-yl)-4H-1,2,4-triazole
CID 2234685
2-((5-(2-Furyl)-4-ME-4H-1,2,4-triazol-3-YL)thio)-N-(4-methoxyphenyl)acetamide
CID 645315
2-((4-Allyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL)sulfanyl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 662101
4-Ethyl-3-(2-furyl)-5-((3-methoxybenzyl)thio)-4H-1,2,4-triazole
CID 662913
Cinnamyl 5-(2-furyl)-4-methyl-4H-1,2,4-triazol-3-YL sulfide
CID 1987920
N-(4-(Benzyloxy)PH)-2-((4-ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL)thio)acetamide
CID 662233
4-Ethyl-3-(2-furyl)-5-((3-(trifluoromethyl)benzyl)thio)-4H-1,2,4-triazole
CID 662426

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1045572) is N-(3-fluoro-4-methylphenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ccc(C)c(F)c2)nnc1-c1ccco1.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ZEYHPNOQSATZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O2S/c1-3-8-23-17(15-5-4-9-25-15)21-22-18(23)26-11-16(24)20-13-7-6-12(2)14(19)10-13/h3-7,9-10H,1,8,11H2,2H3,(H,20,24).
What are the key properties of N-(3-fluoro-4-methylphenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-fluoro-4-methylphenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 372.43 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1045572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).