2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-naphthalen-1-ylacetamide

C26H28ClN5OS — CID 40935688

IUPAC2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-naphthalen-1-ylacetamide
SMILESCCN(C(=O)CSc1nnc([C@H](C)N(C)C)n1-c1ccc(Cl)cc1)c1cccc2ccccc12
InChIInChI=1S/C26H28ClN5OS/c1-5-31(23-12-8-10-19-9-6-7-11-22(19)23)24(33)17-34-26-29-28-25(18(2)30(3)4)32(26)21-15-13-20(27)14-16-21/h6-16,18H,5,17H2,1-4H3/t18-/m0/s1
InChIKeyGEIFOPAVEJXTLF-SFHVURJKSA-N
MW494.06 g/mol
LogP5.84
Rot. Bonds8

About 2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-naphthalen-1-ylacetamide

2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-naphthalen-1-ylacetamide (PubChem CID 40935688) has the molecular formula C26H28ClN5OS and a molecular weight of 494.06 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-naphthalen-1-ylacetamide.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-naphthalen-1-ylacetamide
PubChem CID40935688
Molecular FormulaC26H28ClN5OS
Molecular Weight494.06 g/mol
Exact Mass493.17
IUPAC Name2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-naphthalen-1-ylacetamide
SMILESCCN(C(=O)CSc1nnc([C@H](C)N(C)C)n1-c1ccc(Cl)cc1)c1cccc2ccccc12
InChIInChI=1S/C26H28ClN5OS/c1-5-31(23-12-8-10-19-9-6-7-11-22(19)23)24(33)17-34-26-29-28-25(18(2)30(3)4)32(26)21-15-13-20(27)14-16-21/h6-16,18H,5,17H2,1-4H3/t18-/m0/s1
InChIKeyGEIFOPAVEJXTLF-SFHVURJKSA-N
XLogP5.84
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.06
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 40521037
methyl 2-[[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]benzoate
CID 55469777
2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexen-1-yl)-N-ethylacetamide
CID 41156217
1-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2494503
2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide
CID 55400452
2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-cyanoethyl)acetamide
CID 55309843
2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-naphthalen-1-ylacetamide
CID 2670303
2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 24628239
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-N-naphthalen-1-ylacetamide
CID 2105404
2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 51637974
(2R)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 2494053
2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 2493818

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-naphthalen-1-ylacetamide?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-naphthalen-1-ylacetamide (CID 40935688) is 2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-naphthalen-1-ylacetamide.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-naphthalen-1-ylacetamide?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-naphthalen-1-ylacetamide is CCN(C(=O)CSc1nnc([C@H](C)N(C)C)n1-c1ccc(Cl)cc1)c1cccc2ccccc12.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-naphthalen-1-ylacetamide?
The InChIKey is GEIFOPAVEJXTLF-SFHVURJKSA-N. The full InChI is InChI=1S/C26H28ClN5OS/c1-5-31(23-12-8-10-19-9-6-7-11-22(19)23)24(33)17-34-26-29-28-25(18(2)30(3)4)32(26)21-15-13-20(27)14-16-21/h6-16,18H,5,17H2,1-4H3/t18-/m0/s1.
What are the key properties of 2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-naphthalen-1-ylacetamide?
2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-naphthalen-1-ylacetamide has a molecular weight of 494.06 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 40935688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).