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

C23H18ClFN4O2S — CID 46669153

IUPACN-[4-(2-chlorophenoxy)phenyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)nnc1-c1ccccc1F
InChIInChI=1S/C23H18ClFN4O2S/c1-29-22(17-6-2-4-8-19(17)25)27-28-23(29)32-14-21(30)26-15-10-12-16(13-11-15)31-20-9-5-3-7-18(20)24/h2-13H,14H2,1H3,(H,26,30)
InChIKeyDVBGFNXPBDOMLU-UHFFFAOYSA-N
MW468.94 g/mol
LogP5.80
Rot. Bonds7

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

N-[4-(2-chlorophenoxy)phenyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 46669153) has the molecular formula C23H18ClFN4O2S and a molecular weight of 468.94 g/mol. Its IUPAC name is N-[4-(2-chlorophenoxy)phenyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(2-chlorophenoxy)phenyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID46669153
Molecular FormulaC23H18ClFN4O2S
Molecular Weight468.94 g/mol
Exact Mass468.08
IUPAC NameN-[4-(2-chlorophenoxy)phenyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)nnc1-c1ccccc1F
InChIInChI=1S/C23H18ClFN4O2S/c1-29-22(17-6-2-4-8-19(17)25)27-28-23(29)32-14-21(30)26-15-10-12-16(13-11-15)31-20-9-5-3-7-18(20)24/h2-13H,14H2,1H3,(H,26,30)
InChIKeyDVBGFNXPBDOMLU-UHFFFAOYSA-N
XLogP5.80
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.94
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4561210
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyphenyl)acetamide
CID 4559004
N-[4-(cyanomethyl)phenyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8946001
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3877678
N-(3,4-dichlorophenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 15944419
2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 3137620
N-(3-chloro-4-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9422064
N-(4-fluorophenyl)-2-[[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 27942660
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 1307779
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 35985809
N-(4-ethoxyphenyl)-2-[[4-ethyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3352293
2-chloro-N-[4-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide
CID 1344924

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chlorophenoxy)phenyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-(2-chlorophenoxy)phenyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 46669153) is N-[4-(2-chlorophenoxy)phenyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-(2-chlorophenoxy)phenyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-(2-chlorophenoxy)phenyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(SCC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)nnc1-c1ccccc1F.
What is the InChIKey of N-[4-(2-chlorophenoxy)phenyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DVBGFNXPBDOMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN4O2S/c1-29-22(17-6-2-4-8-19(17)25)27-28-23(29)32-14-21(30)26-15-10-12-16(13-11-15)31-20-9-5-3-7-18(20)24/h2-13H,14H2,1H3,(H,26,30).
What are the key properties of N-[4-(2-chlorophenoxy)phenyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[4-(2-chlorophenoxy)phenyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 468.94 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chlorophenoxy)phenyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 46669153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).