N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-2-phenylacetamide

C30H20ClF3N4OS — CID 6415315

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-2-phenylacetamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)C(Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C30H20ClF3N4OS/c31-23-17-16-22(30(32,33)34)18-24(23)35-28(39)27(21-14-8-3-9-15-21)40-29-36-25(19-10-4-1-5-11-19)26(37-38-29)20-12-6-2-7-13-20/h1-18,27H,(H,35,39)
InChIKeyCOXSCICABAWQQR-UHFFFAOYSA-N
MW577.03 g/mol
LogP8.35
Rot. Bonds7

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-2-phenylacetamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-2-phenylacetamide (PubChem CID 6415315) has the molecular formula C30H20ClF3N4OS and a molecular weight of 577.03 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-2-phenylacetamide
PubChem CID6415315
Molecular FormulaC30H20ClF3N4OS
Molecular Weight577.03 g/mol
Exact Mass576.10
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-2-phenylacetamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)C(Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C30H20ClF3N4OS/c31-23-17-16-22(30(32,33)34)18-24(23)35-28(39)27(21-14-8-3-9-15-21)40-29-36-25(19-10-4-1-5-11-19)26(37-38-29)20-12-6-2-7-13-20/h1-18,27H,(H,35,39)
InChIKeyCOXSCICABAWQQR-UHFFFAOYSA-N
XLogP8.35
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.03
LogP ≤ 58.35
H-Bond Donors ≤ 51
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-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 16541692
(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 2380450
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-phenylacetamide
CID 41095349
2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylacetamide
CID 4117637
2-[[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895786
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 4220697
(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylsulfanylpropanamide
CID 7820937
2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylacetamide
CID 18902614
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1-phenylethyl)urea
CID 17087713
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-2-phenylacetamide
CID 94380192
N-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-2-phenylacetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-2-phenylacetamide (CID 6415315) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-2-phenylacetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-2-phenylacetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-2-phenylacetamide is O=C(Nc1cc(C(F)(F)F)ccc1Cl)C(Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1ccccc1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-2-phenylacetamide?
The InChIKey is COXSCICABAWQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20ClF3N4OS/c31-23-17-16-22(30(32,33)34)18-24(23)35-28(39)27(21-14-8-3-9-15-21)40-29-36-25(19-10-4-1-5-11-19)26(37-38-29)20-12-6-2-7-13-20/h1-18,27H,(H,35,39).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-2-phenylacetamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-2-phenylacetamide has a molecular weight of 577.03 g/mol, XLogP of 8.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-2-phenylacetamide is sourced from PubChem (CID 6415315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).