2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide

C23H17ClF2N4O2S — CID 1298709

IUPAC2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)Nc3ccc(F)c(F)c3)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H17ClF2N4O2S/c1-32-18-9-2-14(3-10-18)22-28-29-23(30(22)17-7-4-15(24)5-8-17)33-13-21(31)27-16-6-11-19(25)20(26)12-16/h2-12H,13H2,1H3,(H,27,31)
InChIKeyFYDUQIKIYDXZHT-UHFFFAOYSA-N
MW486.93 g/mol
LogP5.61
Rot. Bonds7

About 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide

2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide (PubChem CID 1298709) has the molecular formula C23H17ClF2N4O2S and a molecular weight of 486.93 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
PubChem CID1298709
Molecular FormulaC23H17ClF2N4O2S
Molecular Weight486.93 g/mol
Exact Mass486.07
IUPAC Name2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)Nc3ccc(F)c(F)c3)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H17ClF2N4O2S/c1-32-18-9-2-14(3-10-18)22-28-29-23(30(22)17-7-4-15(24)5-8-17)33-13-21(31)27-16-6-11-19(25)20(26)12-16/h2-12H,13H2,1H3,(H,27,31)
InChIKeyFYDUQIKIYDXZHT-UHFFFAOYSA-N
XLogP5.61
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.93
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 986886
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
CID 3899141
N-(3-bromophenyl)-2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040172
2-[[5-(4-chlorophenyl)-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 126101050
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 986214
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 126106369
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 3721525
2-[[5-(4-tert-butylphenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
CID 3426155
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 4035501
N-(3-chloro-4-fluorophenyl)-2-[[5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126103512
N-(4-hydroxyphenyl)-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27918995
N-(4-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5100626

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide (CID 1298709) is 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide is COc1ccc(-c2nnc(SCC(=O)Nc3ccc(F)c(F)c3)n2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide?
The InChIKey is FYDUQIKIYDXZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF2N4O2S/c1-32-18-9-2-14(3-10-18)22-28-29-23(30(22)17-7-4-15(24)5-8-17)33-13-21(31)27-16-6-11-19(25)20(26)12-16/h2-12H,13H2,1H3,(H,27,31).
What are the key properties of 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide?
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide has a molecular weight of 486.93 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide is sourced from PubChem (CID 1298709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).