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

C20H19FN4O2S — CID 1249427

IUPACN-(2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C20H19FN4O2S/c1-3-12-25-19(14-8-10-15(27-2)11-9-14)23-24-20(25)28-13-18(26)22-17-7-5-4-6-16(17)21/h3-11H,1,12-13H2,2H3,(H,22,26)
InChIKeyYKECTBYPORSDJE-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.01
Rot. Bonds8

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

N-(2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1249427) has the molecular formula C20H19FN4O2S and a molecular weight of 398.46 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1249427
Molecular FormulaC20H19FN4O2S
Molecular Weight398.46 g/mol
Exact Mass398.12
IUPAC NameN-(2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C20H19FN4O2S/c1-3-12-25-19(14-8-10-15(27-2)11-9-14)23-24-20(25)28-13-18(26)22-17-7-5-4-6-16(17)21/h3-11H,1,12-13H2,2H3,(H,22,26)
InChIKeyYKECTBYPORSDJE-UHFFFAOYSA-N
XLogP4.01
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1249427) is N-(2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1ccc(OC)cc1.
What is the InChIKey of N-(2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is YKECTBYPORSDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2S/c1-3-12-25-19(14-8-10-15(27-2)11-9-14)23-24-20(25)28-13-18(26)22-17-7-5-4-6-16(17)21/h3-11H,1,12-13H2,2H3,(H,22,26).
What are the key properties of N-(2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 398.46 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1249427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).