N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide

C24H18ClF3N4O2S — CID 16541692

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
SMILESCOc1ccc(-c2nc(SC(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)c3ccccc3)n[nH]2)cc1
InChIInChI=1S/C24H18ClF3N4O2S/c1-34-17-10-7-15(8-11-17)21-30-23(32-31-21)35-20(14-5-3-2-4-6-14)22(33)29-19-13-16(24(26,27)28)9-12-18(19)25/h2-13,20H,1H3,(H,29,33)(H,30,31,32)
InChIKeyHPRLWJJUXHJVBK-UHFFFAOYSA-N
MW518.95 g/mol
LogP6.62
Rot. Bonds7

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide (PubChem CID 16541692) has the molecular formula C24H18ClF3N4O2S and a molecular weight of 518.95 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
PubChem CID16541692
Molecular FormulaC24H18ClF3N4O2S
Molecular Weight518.95 g/mol
Exact Mass518.08
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
SMILESCOc1ccc(-c2nc(SC(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)c3ccccc3)n[nH]2)cc1
InChIInChI=1S/C24H18ClF3N4O2S/c1-34-17-10-7-15(8-11-17)21-30-23(32-31-21)35-20(14-5-3-2-4-6-14)22(33)29-19-13-16(24(26,27)28)9-12-18(19)25/h2-13,20H,1H3,(H,29,33)(H,30,31,32)
InChIKeyHPRLWJJUXHJVBK-UHFFFAOYSA-N
XLogP6.62
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.95
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-phenylacetamide
CID 41082155
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-2-phenylacetamide
CID 6415315
(2S)-N-(2-chloro-5-nitrophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41259158
(2S)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 7716064
N-(4-methylphenyl)-2-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18283216
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-2-phenylacetamide
CID 94380192
(2R)-N-(4-chloro-3-nitrophenyl)-2-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 41096307
(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 2380450
2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylacetamide
CID 4117637
(2S)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 40815325
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2213863
3-benzhydrylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7906363

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide (CID 16541692) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide is COc1ccc(-c2nc(SC(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)c3ccccc3)n[nH]2)cc1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The InChIKey is HPRLWJJUXHJVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N4O2S/c1-34-17-10-7-15(8-11-17)21-30-23(32-31-21)35-20(14-5-3-2-4-6-14)22(33)29-19-13-16(24(26,27)28)9-12-18(19)25/h2-13,20H,1H3,(H,29,33)(H,30,31,32).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide has a molecular weight of 518.95 g/mol, XLogP of 6.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide is sourced from PubChem (CID 16541692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).