N-(4-fluorophenyl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H24FN5OS — CID 5307605

IUPACN-(4-fluorophenyl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1cccc1Cc1nnc(SCC(=O)Nc2ccc(F)cc2)n1CCc1ccccc1
InChIInChI=1S/C24H24FN5OS/c1-29-14-5-8-21(29)16-22-27-28-24(30(22)15-13-18-6-3-2-4-7-18)32-17-23(31)26-20-11-9-19(25)10-12-20/h2-12,14H,13,15-17H2,1H3,(H,26,31)
InChIKeyJCSDDECVMLJQTP-UHFFFAOYSA-N
MW449.56 g/mol
LogP4.32
Rot. Bonds9

About N-(4-fluorophenyl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-fluorophenyl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 5307605) has the molecular formula C24H24FN5OS and a molecular weight of 449.56 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID5307605
Molecular FormulaC24H24FN5OS
Molecular Weight449.56 g/mol
Exact Mass449.17
IUPAC NameN-(4-fluorophenyl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1cccc1Cc1nnc(SCC(=O)Nc2ccc(F)cc2)n1CCc1ccccc1
InChIInChI=1S/C24H24FN5OS/c1-29-14-5-8-21(29)16-22-27-28-24(30(22)15-13-18-6-3-2-4-7-18)32-17-23(31)26-20-11-9-19(25)10-12-20/h2-12,14H,13,15-17H2,1H3,(H,26,31)
InChIKeyJCSDDECVMLJQTP-UHFFFAOYSA-N
XLogP4.32
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 5307605) is N-(4-fluorophenyl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1cccc1Cc1nnc(SCC(=O)Nc2ccc(F)cc2)n1CCc1ccccc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is JCSDDECVMLJQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5OS/c1-29-14-5-8-21(29)16-22-27-28-24(30(22)15-13-18-6-3-2-4-7-18)32-17-23(31)26-20-11-9-19(25)10-12-20/h2-12,14H,13,15-17H2,1H3,(H,26,31).
What are the key properties of N-(4-fluorophenyl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-fluorophenyl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 449.56 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 5307605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).