3-fluoro-N-[[4-(2-methylpropyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide

C22H25FN4OS — CID 26363042

IUPAC3-fluoro-N-[[4-(2-methylpropyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCC(C)Cn1c(CNC(=O)c2cccc(F)c2)nnc1SCCc1ccccc1
InChIInChI=1S/C22H25FN4OS/c1-16(2)15-27-20(14-24-21(28)18-9-6-10-19(23)13-18)25-26-22(27)29-12-11-17-7-4-3-5-8-17/h3-10,13,16H,11-12,14-15H2,1-2H3,(H,24,28)
InChIKeyNJPSNCSJUKVKAI-UHFFFAOYSA-N
MW412.53 g/mol
LogP4.34
Rot. Bonds9

About 3-fluoro-N-[[4-(2-methylpropyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide

3-fluoro-N-[[4-(2-methylpropyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 26363042) has the molecular formula C22H25FN4OS and a molecular weight of 412.53 g/mol. Its IUPAC name is 3-fluoro-N-[[4-(2-methylpropyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[[4-(2-methylpropyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID26363042
Molecular FormulaC22H25FN4OS
Molecular Weight412.53 g/mol
Exact Mass412.17
IUPAC Name3-fluoro-N-[[4-(2-methylpropyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCC(C)Cn1c(CNC(=O)c2cccc(F)c2)nnc1SCCc1ccccc1
InChIInChI=1S/C22H25FN4OS/c1-16(2)15-27-20(14-24-21(28)18-9-6-10-19(23)13-18)25-26-22(27)29-12-11-17-7-4-3-5-8-17/h3-10,13,16H,11-12,14-15H2,1-2H3,(H,24,28)
InChIKeyNJPSNCSJUKVKAI-UHFFFAOYSA-N
XLogP4.34
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 ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-fluoro-N-[[4-(2-methylpropyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide with MolForge

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Related Compounds

4-(3-fluorophenyl)-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 25327658
4-fluoro-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 26400126
3-fluoro-N-[2-[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 26335912
9-methyl-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]carbazole-3-carboxamide
CID 42277225
N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 4668247
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 42372658
N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 42433300
(E)-3-(3-fluorophenyl)-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 42170871
3-fluoro-N-[[5-[2-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 99660876
3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 78810172
N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 1296048
N-[2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide
CID 8964139

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[4-(2-methylpropyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 3-fluoro-N-[[4-(2-methylpropyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide (CID 26363042) is 3-fluoro-N-[[4-(2-methylpropyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[[4-(2-methylpropyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 3-fluoro-N-[[4-(2-methylpropyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide is CC(C)Cn1c(CNC(=O)c2cccc(F)c2)nnc1SCCc1ccccc1.
What is the InChIKey of 3-fluoro-N-[[4-(2-methylpropyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is NJPSNCSJUKVKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4OS/c1-16(2)15-27-20(14-24-21(28)18-9-6-10-19(23)13-18)25-26-22(27)29-12-11-17-7-4-3-5-8-17/h3-10,13,16H,11-12,14-15H2,1-2H3,(H,24,28).
What are the key properties of 3-fluoro-N-[[4-(2-methylpropyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide?
3-fluoro-N-[[4-(2-methylpropyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 412.53 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[4-(2-methylpropyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 26363042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).