N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline

C21H22ClFN4OS — CID 3142747

IUPACN-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline
SMILESFc1ccc(NCc2nnc(SCc3ccccc3Cl)n2CC2CCCO2)cc1
InChIInChI=1S/C21H22ClFN4OS/c22-19-6-2-1-4-15(19)14-29-21-26-25-20(27(21)13-18-5-3-11-28-18)12-24-17-9-7-16(23)8-10-17/h1-2,4,6-10,18,24H,3,5,11-14H2
InChIKeySRZFBWHLLMHGFZ-UHFFFAOYSA-N
MW432.95 g/mol
LogP5.15
Rot. Bonds8

About N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline

N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline (PubChem CID 3142747) has the molecular formula C21H22ClFN4OS and a molecular weight of 432.95 g/mol. Its IUPAC name is N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline.

Molecular Properties

Compound NameN-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline
PubChem CID3142747
Molecular FormulaC21H22ClFN4OS
Molecular Weight432.95 g/mol
Exact Mass432.12
IUPAC NameN-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline
SMILESFc1ccc(NCc2nnc(SCc3ccccc3Cl)n2CC2CCCO2)cc1
InChIInChI=1S/C21H22ClFN4OS/c22-19-6-2-1-4-15(19)14-29-21-26-25-20(27(21)13-18-5-3-11-28-18)12-24-17-9-7-16(23)8-10-17/h1-2,4,6-10,18,24H,3,5,11-14H2
InChIKeySRZFBWHLLMHGFZ-UHFFFAOYSA-N
XLogP5.15
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.95
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline with MolForge

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Related Compounds

4-fluoro-N-[[4-[[(2R)-oxolan-2-yl]methyl]-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline
CID 1162672
2-[[5-[(4-fluoroanilino)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1151607
2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135492112
N-benzyl-2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3168412
2-[[5-[(4-fluoroanilino)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 1451396
N-(2,6-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 996671
2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 3142740
N-(5-chloro-2-methylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1141669
3-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazole
CID 19716151
N-(2,4-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5144188
N-(2,6-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3525609
3-(4-fluorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 7252230

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline?
The IUPAC name of N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline (CID 3142747) is N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline.
What is the SMILES notation for N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline?
The canonical SMILES for N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline is Fc1ccc(NCc2nnc(SCc3ccccc3Cl)n2CC2CCCO2)cc1.
What is the InChIKey of N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline?
The InChIKey is SRZFBWHLLMHGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4OS/c22-19-6-2-1-4-15(19)14-29-21-26-25-20(27(21)13-18-5-3-11-28-18)12-24-17-9-7-16(23)8-10-17/h1-2,4,6-10,18,24H,3,5,11-14H2.
What are the key properties of N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline?
N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline has a molecular weight of 432.95 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline is sourced from PubChem (CID 3142747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).