2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide

C23H19ClFN5OS — CID 17337431

IUPAC2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
SMILESO=C(CSc1nnc(CNc2ccc(Cl)cc2)n1-c1ccccc1)Nc1ccccc1F
InChIInChI=1S/C23H19ClFN5OS/c24-16-10-12-17(13-11-16)26-14-21-28-29-23(30(21)18-6-2-1-3-7-18)32-15-22(31)27-20-9-5-4-8-19(20)25/h1-13,26H,14-15H2,(H,27,31)
InChIKeyDYRFPGGJJRUBMT-UHFFFAOYSA-N
MW467.96 g/mol
LogP5.40
Rot. Bonds8

About 2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide

2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide (PubChem CID 17337431) has the molecular formula C23H19ClFN5OS and a molecular weight of 467.96 g/mol. Its IUPAC name is 2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
PubChem CID17337431
Molecular FormulaC23H19ClFN5OS
Molecular Weight467.96 g/mol
Exact Mass467.10
IUPAC Name2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
SMILESO=C(CSc1nnc(CNc2ccc(Cl)cc2)n1-c1ccccc1)Nc1ccccc1F
InChIInChI=1S/C23H19ClFN5OS/c24-16-10-12-17(13-11-16)26-14-21-28-29-23(30(21)18-6-2-1-3-7-18)32-15-22(31)27-20-9-5-4-8-19(20)25/h1-13,26H,14-15H2,(H,27,31)
InChIKeyDYRFPGGJJRUBMT-UHFFFAOYSA-N
XLogP5.40
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.96
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chlorophenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1076859
2-[[4-(4-chlorophenyl)-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 1136253
3-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 17337470
N-(3-chloro-2-methylphenyl)-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17337361
2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide
CID 1170278
N-(3-chlorophenyl)-2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1147403
2-[[5-(anilinomethyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
CID 3842048
2-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
CID 17019223
N-[4-(dimethylamino)phenyl]-2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1173389
2-[[5-[(4-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1129188
2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 3138536
2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide
CID 6873867

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide (CID 17337431) is 2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide is O=C(CSc1nnc(CNc2ccc(Cl)cc2)n1-c1ccccc1)Nc1ccccc1F.
What is the InChIKey of 2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
The InChIKey is DYRFPGGJJRUBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN5OS/c24-16-10-12-17(13-11-16)26-14-21-28-29-23(30(21)18-6-2-1-3-7-18)32-15-22(31)27-20-9-5-4-8-19(20)25/h1-13,26H,14-15H2,(H,27,31).
What are the key properties of 2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide has a molecular weight of 467.96 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 17337431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).