4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide

C24H21FN4O2S — CID 46658492

IUPAC4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(CSc3nnc(-c4ccccc4F)n3C)cc2)cc1
InChIInChI=1S/C24H21FN4O2S/c1-29-22(20-5-3-4-6-21(20)25)27-28-24(29)32-15-16-7-9-17(10-8-16)23(30)26-18-11-13-19(31-2)14-12-18/h3-14H,15H2,1-2H3,(H,26,30)
InChIKeyJKOQTNCMEBWCSR-UHFFFAOYSA-N
MW448.52 g/mol
LogP5.17
Rot. Bonds7

About 4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide

4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide (PubChem CID 46658492) has the molecular formula C24H21FN4O2S and a molecular weight of 448.52 g/mol. Its IUPAC name is 4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide.

Molecular Properties

Compound Name4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide
PubChem CID46658492
Molecular FormulaC24H21FN4O2S
Molecular Weight448.52 g/mol
Exact Mass448.14
IUPAC Name4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(CSc3nnc(-c4ccccc4F)n3C)cc2)cc1
InChIInChI=1S/C24H21FN4O2S/c1-29-22(20-5-3-4-6-21(20)25)27-28-24(29)32-15-16-7-9-17(10-8-16)23(30)26-18-11-13-19(31-2)14-12-18/h3-14H,15H2,1-2H3,(H,26,30)
InChIKeyJKOQTNCMEBWCSR-UHFFFAOYSA-N
XLogP5.17
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide
CID 46818032
4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 18873904
4-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide
CID 16575563
N-(4-methoxyphenyl)-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 25309325
N-(4-fluorophenyl)-4-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 42810718
N-(4-methoxyphenyl)-4-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 42810434
N-[4-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide
CID 3168857
2-bromo-N-[4-[5-[[4-[(4-ethoxyphenyl)carbamoyl]phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide
CID 5042351
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4561210
(2S)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7427151
(2R)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7427152
4-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide
CID 24578014

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide?
The IUPAC name of 4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide (CID 46658492) is 4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide.
What is the SMILES notation for 4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide?
The canonical SMILES for 4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide is COc1ccc(NC(=O)c2ccc(CSc3nnc(-c4ccccc4F)n3C)cc2)cc1.
What is the InChIKey of 4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide?
The InChIKey is JKOQTNCMEBWCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O2S/c1-29-22(20-5-3-4-6-21(20)25)27-28-24(29)32-15-16-7-9-17(10-8-16)23(30)26-18-11-13-19(31-2)14-12-18/h3-14H,15H2,1-2H3,(H,26,30).
What are the key properties of 4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide?
4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide has a molecular weight of 448.52 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide is sourced from PubChem (CID 46658492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).