4-fluoro-N-[[4-phenyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline

C22H26FN5S — CID 1151097

IUPAC4-fluoro-N-[[4-phenyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline
SMILESFc1ccc(NCc2nnc(SCCN3CCCCC3)n2-c2ccccc2)cc1
InChIInChI=1S/C22H26FN5S/c23-18-9-11-19(12-10-18)24-17-21-25-26-22(28(21)20-7-3-1-4-8-20)29-16-15-27-13-5-2-6-14-27/h1,3-4,7-12,24H,2,5-6,13-17H2
InChIKeyRMHTXJDUFFNEJA-UHFFFAOYSA-N
MW411.55 g/mol
LogP4.60
Rot. Bonds8

About 4-fluoro-N-[[4-phenyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline

4-fluoro-N-[[4-phenyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline (PubChem CID 1151097) has the molecular formula C22H26FN5S and a molecular weight of 411.55 g/mol. Its IUPAC name is 4-fluoro-N-[[4-phenyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline.

Molecular Properties

Compound Name4-fluoro-N-[[4-phenyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline
PubChem CID1151097
Molecular FormulaC22H26FN5S
Molecular Weight411.55 g/mol
Exact Mass411.19
IUPAC Name4-fluoro-N-[[4-phenyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline
SMILESFc1ccc(NCc2nnc(SCCN3CCCCC3)n2-c2ccccc2)cc1
InChIInChI=1S/C22H26FN5S/c23-18-9-11-19(12-10-18)24-17-21-25-26-22(28(21)20-7-3-1-4-8-20)29-16-15-27-13-5-2-6-14-27/h1,3-4,7-12,24H,2,5-6,13-17H2
InChIKeyRMHTXJDUFFNEJA-UHFFFAOYSA-N
XLogP4.60
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-fluoro-N-[[4-phenyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 1151096
4-chloro-N-[[4-(3-chlorophenyl)-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline
CID 1151923
2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide
CID 6873867
1-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine
CID 23407856
N-[4-(dimethylamino)phenyl]-2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1173389
N-(3-chlorophenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1076859
2-[4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione
CID 16515572
2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]acetamide
CID 11330070
3-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide
CID 17495817
1-[[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 30394557
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3167122
4-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 84603091

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[4-phenyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline?
The IUPAC name of 4-fluoro-N-[[4-phenyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline (CID 1151097) is 4-fluoro-N-[[4-phenyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline.
What is the SMILES notation for 4-fluoro-N-[[4-phenyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline?
The canonical SMILES for 4-fluoro-N-[[4-phenyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline is Fc1ccc(NCc2nnc(SCCN3CCCCC3)n2-c2ccccc2)cc1.
What is the InChIKey of 4-fluoro-N-[[4-phenyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline?
The InChIKey is RMHTXJDUFFNEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5S/c23-18-9-11-19(12-10-18)24-17-21-25-26-22(28(21)20-7-3-1-4-8-20)29-16-15-27-13-5-2-6-14-27/h1,3-4,7-12,24H,2,5-6,13-17H2.
What are the key properties of 4-fluoro-N-[[4-phenyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline?
4-fluoro-N-[[4-phenyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline has a molecular weight of 411.55 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[4-phenyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline is sourced from PubChem (CID 1151097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).