4-fluoro-N-[1-[5-[(4-methoxyphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide

C31H27FN4O2S — CID 3732705

IUPAC4-fluoro-N-[1-[5-[(4-methoxyphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
SMILESCOc1ccc(CSc2nnc(C(Cc3ccccc3)NC(=O)c3ccc(F)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C31H27FN4O2S/c1-38-27-18-12-23(13-19-27)21-39-31-35-34-29(36(31)26-10-6-3-7-11-26)28(20-22-8-4-2-5-9-22)33-30(37)24-14-16-25(32)17-15-24/h2-19,28H,20-21H2,1H3,(H,33,37)
InChIKeyGMKPASRJUWSVOD-UHFFFAOYSA-N
MW538.65 g/mol
LogP6.42
Rot. Bonds10

About 4-fluoro-N-[1-[5-[(4-methoxyphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide

4-fluoro-N-[1-[5-[(4-methoxyphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide (PubChem CID 3732705) has the molecular formula C31H27FN4O2S and a molecular weight of 538.65 g/mol. Its IUPAC name is 4-fluoro-N-[1-[5-[(4-methoxyphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[1-[5-[(4-methoxyphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
PubChem CID3732705
Molecular FormulaC31H27FN4O2S
Molecular Weight538.65 g/mol
Exact Mass538.18
IUPAC Name4-fluoro-N-[1-[5-[(4-methoxyphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
SMILESCOc1ccc(CSc2nnc(C(Cc3ccccc3)NC(=O)c3ccc(F)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C31H27FN4O2S/c1-38-27-18-12-23(13-19-27)21-39-31-35-34-29(36(31)26-10-6-3-7-11-26)28(20-22-8-4-2-5-9-22)33-30(37)24-14-16-25(32)17-15-24/h2-19,28H,20-21H2,1H3,(H,33,37)
InChIKeyGMKPASRJUWSVOD-UHFFFAOYSA-N
XLogP6.42
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-methoxy-N-[1-[5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
CID 45203693
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-methoxybenzamide
CID 42746692
1-(2,4-dimethoxyphenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 3337716
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methoxybenzamide
CID 42746698
4-chloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
CID 42746747
N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(4-methoxyphenyl)acetamide
CID 3911297
1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(2-methoxyphenyl)urea
CID 3892374
N-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2,6-dimethoxybenzamide
CID 42748697
1-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-methoxyphenyl)urea
CID 3893592
1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 42659351
1-(3,4-dichlorophenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 42659336
3-methoxy-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
CID 3645370

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-[5-[(4-methoxyphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide?
The IUPAC name of 4-fluoro-N-[1-[5-[(4-methoxyphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide (CID 3732705) is 4-fluoro-N-[1-[5-[(4-methoxyphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[1-[5-[(4-methoxyphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide?
The canonical SMILES for 4-fluoro-N-[1-[5-[(4-methoxyphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide is COc1ccc(CSc2nnc(C(Cc3ccccc3)NC(=O)c3ccc(F)cc3)n2-c2ccccc2)cc1.
What is the InChIKey of 4-fluoro-N-[1-[5-[(4-methoxyphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide?
The InChIKey is GMKPASRJUWSVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN4O2S/c1-38-27-18-12-23(13-19-27)21-39-31-35-34-29(36(31)26-10-6-3-7-11-26)28(20-22-8-4-2-5-9-22)33-30(37)24-14-16-25(32)17-15-24/h2-19,28H,20-21H2,1H3,(H,33,37).
What are the key properties of 4-fluoro-N-[1-[5-[(4-methoxyphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide?
4-fluoro-N-[1-[5-[(4-methoxyphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide has a molecular weight of 538.65 g/mol, XLogP of 6.42, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-[5-[(4-methoxyphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide is sourced from PubChem (CID 3732705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).