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

C22H25FN4OS — CID 1021609

IUPACN-(2-fluorophenyl)-2-[[4-(2-methylpropyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)Cn1c(CCc2ccccc2)nnc1SCC(=O)Nc1ccccc1F
InChIInChI=1S/C22H25FN4OS/c1-16(2)14-27-20(13-12-17-8-4-3-5-9-17)25-26-22(27)29-15-21(28)24-19-11-7-6-10-18(19)23/h3-11,16H,12-15H2,1-2H3,(H,24,28)
InChIKeyAILPVPUWMCWPPF-UHFFFAOYSA-N
MW412.53 g/mol
LogP4.59
Rot. Bonds9

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

N-(2-fluorophenyl)-2-[[4-(2-methylpropyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1021609) has the molecular formula C22H25FN4OS and a molecular weight of 412.53 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[[4-(2-methylpropyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-2-[[4-(2-methylpropyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1021609
Molecular FormulaC22H25FN4OS
Molecular Weight412.53 g/mol
Exact Mass412.17
IUPAC NameN-(2-fluorophenyl)-2-[[4-(2-methylpropyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)Cn1c(CCc2ccccc2)nnc1SCC(=O)Nc1ccccc1F
InChIInChI=1S/C22H25FN4OS/c1-16(2)14-27-20(13-12-17-8-4-3-5-9-17)25-26-22(27)29-15-21(28)24-19-11-7-6-10-18(19)23/h3-11,16H,12-15H2,1-2H3,(H,24,28)
InChIKeyAILPVPUWMCWPPF-UHFFFAOYSA-N
XLogP4.59
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2-[[4-(2-methylpropyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-fluorophenyl)-2-[[4-(2-methylpropyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1021609) is N-(2-fluorophenyl)-2-[[4-(2-methylpropyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-fluorophenyl)-2-[[4-(2-methylpropyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-fluorophenyl)-2-[[4-(2-methylpropyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(C)Cn1c(CCc2ccccc2)nnc1SCC(=O)Nc1ccccc1F.
What is the InChIKey of N-(2-fluorophenyl)-2-[[4-(2-methylpropyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is AILPVPUWMCWPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4OS/c1-16(2)14-27-20(13-12-17-8-4-3-5-9-17)25-26-22(27)29-15-21(28)24-19-11-7-6-10-18(19)23/h3-11,16H,12-15H2,1-2H3,(H,24,28).
What are the key properties of N-(2-fluorophenyl)-2-[[4-(2-methylpropyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-fluorophenyl)-2-[[4-(2-methylpropyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 412.53 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-2-[[4-(2-methylpropyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1021609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).