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

C24H24FN5OS — CID 1094856

IUPACN-[(4-fluorophenyl)methyl]-2-[[5-[(2-methyl-1H-indol-3-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(Cc2c(C)[nH]c3ccccc23)nnc1SCC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C24H24FN5OS/c1-3-12-30-22(13-20-16(2)27-21-7-5-4-6-19(20)21)28-29-24(30)32-15-23(31)26-14-17-8-10-18(25)11-9-17/h3-11,27H,1,12-15H2,2H3,(H,26,31)
InChIKeyDOICUNHUJXJPGU-UHFFFAOYSA-N
MW449.56 g/mol
LogP4.39
Rot. Bonds9

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

N-[(4-fluorophenyl)methyl]-2-[[5-[(2-methyl-1H-indol-3-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1094856) has the molecular formula C24H24FN5OS and a molecular weight of 449.56 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[[5-[(2-methyl-1H-indol-3-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[[5-[(2-methyl-1H-indol-3-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1094856
Molecular FormulaC24H24FN5OS
Molecular Weight449.56 g/mol
Exact Mass449.17
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[[5-[(2-methyl-1H-indol-3-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(Cc2c(C)[nH]c3ccccc23)nnc1SCC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C24H24FN5OS/c1-3-12-30-22(13-20-16(2)27-21-7-5-4-6-19(20)21)28-29-24(30)32-15-23(31)26-14-17-8-10-18(25)11-9-17/h3-11,27H,1,12-15H2,2H3,(H,26,31)
InChIKeyDOICUNHUJXJPGU-UHFFFAOYSA-N
XLogP4.39
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[[5-[(2-methyl-1H-indol-3-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[[5-[(2-methyl-1H-indol-3-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1094856) is N-[(4-fluorophenyl)methyl]-2-[[5-[(2-methyl-1H-indol-3-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[[5-[(2-methyl-1H-indol-3-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[[5-[(2-methyl-1H-indol-3-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(Cc2c(C)[nH]c3ccccc23)nnc1SCC(=O)NCc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[[5-[(2-methyl-1H-indol-3-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DOICUNHUJXJPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5OS/c1-3-12-30-22(13-20-16(2)27-21-7-5-4-6-19(20)21)28-29-24(30)32-15-23(31)26-14-17-8-10-18(25)11-9-17/h3-11,27H,1,12-15H2,2H3,(H,26,31).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[[5-[(2-methyl-1H-indol-3-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(4-fluorophenyl)methyl]-2-[[5-[(2-methyl-1H-indol-3-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 449.56 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[[5-[(2-methyl-1H-indol-3-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1094856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).