N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(1R)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H23ClF3N5OS — CID 2161349

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(1R)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC[C@H](c1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1-c1ccccc1)N(C)C
InChIInChI=1S/C22H23ClF3N5OS/c1-4-18(30(2)3)20-28-29-21(31(20)15-8-6-5-7-9-15)33-13-19(32)27-17-12-14(22(24,25)26)10-11-16(17)23/h5-12,18H,4,13H2,1-3H3,(H,27,32)/t18-/m1/s1
InChIKeyPWNYCOABIHULHH-GOSISDBHSA-N
MW497.97 g/mol
LogP5.68
Rot. Bonds8

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(1R)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(1R)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2161349) has the molecular formula C22H23ClF3N5OS and a molecular weight of 497.97 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(1R)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(1R)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2161349
Molecular FormulaC22H23ClF3N5OS
Molecular Weight497.97 g/mol
Exact Mass497.13
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(1R)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC[C@H](c1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1-c1ccccc1)N(C)C
InChIInChI=1S/C22H23ClF3N5OS/c1-4-18(30(2)3)20-28-29-21(31(20)15-8-6-5-7-9-15)33-13-19(32)27-17-12-14(22(24,25)26)10-11-16(17)23/h5-12,18H,4,13H2,1-3H3,(H,27,32)/t18-/m1/s1
InChIKeyPWNYCOABIHULHH-GOSISDBHSA-N
XLogP5.68
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.97
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-[(1S)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2123079
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3581742
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 4562203
2-[[5-[(1R)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 2161353
N-(4-chloro-3-nitrophenyl)-2-[[5-[(1R)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2088565
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27626572
N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 44911084
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3140065
N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912007
N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
CID 44912271
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1289737
N-(4-acetylphenyl)-2-[[5-[1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4240117

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(1R)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(1R)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2161349) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(1R)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(1R)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(1R)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC[C@H](c1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1-c1ccccc1)N(C)C.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(1R)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is PWNYCOABIHULHH-GOSISDBHSA-N. The full InChI is InChI=1S/C22H23ClF3N5OS/c1-4-18(30(2)3)20-28-29-21(31(20)15-8-6-5-7-9-15)33-13-19(32)27-17-12-14(22(24,25)26)10-11-16(17)23/h5-12,18H,4,13H2,1-3H3,(H,27,32)/t18-/m1/s1.
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(1R)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(1R)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 497.97 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(1R)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2161349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).