2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide

C20H22IN5OS — CID 2517978

IUPAC2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide
SMILESC[C@@H](c1nnc(SCC(=O)Nc2cccc(I)c2)n1-c1ccccc1)N(C)C
InChIInChI=1S/C20H22IN5OS/c1-14(25(2)3)19-23-24-20(26(19)17-10-5-4-6-11-17)28-13-18(27)22-16-9-7-8-15(21)12-16/h4-12,14H,13H2,1-3H3,(H,22,27)/t14-/m0/s1
InChIKeySCRQPEZZERCBEZ-AWEZNQCLSA-N
MW507.40 g/mol
LogP4.23
Rot. Bonds7

About 2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide

2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide (PubChem CID 2517978) has the molecular formula C20H22IN5OS and a molecular weight of 507.40 g/mol. Its IUPAC name is 2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide
PubChem CID2517978
Molecular FormulaC20H22IN5OS
Molecular Weight507.40 g/mol
Exact Mass507.06
IUPAC Name2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide
SMILESC[C@@H](c1nnc(SCC(=O)Nc2cccc(I)c2)n1-c1ccccc1)N(C)C
InChIInChI=1S/C20H22IN5OS/c1-14(25(2)3)19-23-24-20(26(19)17-10-5-4-6-11-17)28-13-18(27)22-16-9-7-8-15(21)12-16/h4-12,14H,13H2,1-3H3,(H,22,27)/t14-/m0/s1
InChIKeySCRQPEZZERCBEZ-AWEZNQCLSA-N
XLogP4.23
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.40
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-[5-[2-(3-iodoanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 2517981
2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 2129202
2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2121431
2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide
CID 137094273
2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-triiodophenyl)acetamide
CID 99676063
N-(3-acetylphenyl)-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2087382
2-[[5-[2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-1,2-dihydroxyethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 4675792
2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 2113624
2-[[5-[(S)-hydroxy(phenyl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 2216470
2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 41029847
N-[3-[(1S)-1-hydroxyethyl]phenyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 25332402
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 25380155

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide?
The IUPAC name of 2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide (CID 2517978) is 2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide.
What is the SMILES notation for 2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide?
The canonical SMILES for 2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide is C[C@@H](c1nnc(SCC(=O)Nc2cccc(I)c2)n1-c1ccccc1)N(C)C.
What is the InChIKey of 2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide?
The InChIKey is SCRQPEZZERCBEZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22IN5OS/c1-14(25(2)3)19-23-24-20(26(19)17-10-5-4-6-11-17)28-13-18(27)22-16-9-7-8-15(21)12-16/h4-12,14H,13H2,1-3H3,(H,22,27)/t14-/m0/s1.
What are the key properties of 2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide?
2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide has a molecular weight of 507.40 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide is sourced from PubChem (CID 2517978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).